 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer04_STD_LCPBE_augccpVDZ.in
 Output=11_L-cysteine_conformer04_STD_LCPBE_augccpVDZ.log
 AtFile(1): /user/pierpa/basis_sets/augccpVDZ.gbs
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            ****
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            ****
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            ****
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            ****
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            ****
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            ****
            -Mn     0
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                  1.349768D+05          -8.570592D-06
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                  6.554800D-02           5.755741D-01
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            S    20   1.00
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                  5.931155D+05          -3.282099D-06
                  1.349768D+05          -1.667433D-05
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            S    1   1.00
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            ****
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                  5.188690D+01          -2.607900D-02
                  1.934190D+01          -1.082310D-01
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            ****
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                  8.715234D+05           6.647410D-05
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                  1.921470D-01           1.433224D-02
                  8.759500D-02          -6.671210D-03
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            S    20   1.00
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                  8.715234D+05           1.552973D-06
                  1.983350D+05           8.161259D-06
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                  8.759500D-02          -5.693429D-01
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                  8.715234D+05          -4.336894D-06
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            P    16   1.00
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                  1.876862D+03           1.440000D-04
                  7.182361D+02           6.450000D-04
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            P    16   1.00
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                  1.747518D+00           3.609760D-01
                  6.995600D-01           2.716570D-01
                  2.516080D-01           1.049810D-01
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                  6.144981D+01           2.617600D-02
                  2.305689D+01           1.113670D-01
                  9.577739D+00           3.045810D-01
                  4.133734D+00           3.862990D-01
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                  6.995600D-01          -5.388760D-01
                  2.516080D-01          -3.454730D-01
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                  1.461500D+00           7.546420D-01
            F    1   1.00
                  5.486100D-01           1.000000D+00
            ****
            -Ga     0
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                  7.271900D+04           1.604700D-03
                  1.655200D+04           8.340200D-03
                  4.687800D+03           3.402480D-02
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            S    14   1.00
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            S    14   1.00
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            D    1   1.00
                  0.0537000              1.0000000
            ****
            -Ge     0
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            ****
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            ****
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                  1.060579D+03           1.274240D-02
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                  1.289984D+02           2.085635D-01
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                  2.295942D+01           3.878103D-01
                  9.507300D+00           1.003820D-01
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                  1.750446D+00           2.713900D-03
                  5.291900D-01          -6.977000D-04
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            P    11   1.00
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                  1.060579D+03          -5.221200D-03
                  3.422081D+02          -2.684630D-02
                  1.289984D+02          -9.158230D-02
                  5.308722D+01          -1.968164D-01
                  2.295942D+01          -1.634750D-01
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                  4.083055D+00           5.981592D-01
                  1.750446D+00           2.750453D-01
                  5.291900D-01           1.277060D-02
                  1.643690D-01          -1.013500D-03
            P    11   1.00
                  4.474270D+03           1.701000D-04
                  1.060579D+03           1.406400D-03
                  3.422081D+02           7.396300D-03
                  1.289984D+02           2.482540D-02
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                  2.295942D+01           4.121320D-02
                  9.507300D+00          -8.760570D-02
                  4.083055D+00          -2.440586D-01
                  1.750446D+00          -2.950070D-02
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            P    1   1.00
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            D    5   1.00
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                  3.346525D+01           1.321620D-01
                  1.183046D+01           3.633484D-01
                  4.339771D+00           4.929582D-01
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            D    1   1.00
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            ****
            -Y     0
            S    7   1.00
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                 16.6827000             -0.0497340
                 10.4235000              0.1315590
                  3.0952600             -0.5243820
                  0.7079710              0.7863790
                  0.3225670              0.4639580
                  0.0690850              0.0204860
            S    7   1.00
                 29.2935000             -0.0013580
                 16.6827000              0.0123920
                 10.4235000             -0.0375720
                  3.0952600              0.1741090
                  0.7079710             -0.3385090
                  0.3225670             -0.3354170
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            S    7   1.00
                 29.2935000              0.0112420
                 16.6827000             -0.0574010
                 10.4235000              0.1106480
                  3.0952600             -0.3769430
                  0.7079710              1.2026360
                  0.3225670             -0.4875820
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            S    1   1.00
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            P    6   1.00
                  9.0271500              0.0203960
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                  0.4727970              0.4983480
                  0.2197340              0.1957420
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            P    6   1.00
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                  0.9906740             -0.1495270
                  0.4727970             -0.2243370
                  0.2197340             -0.0114700
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            P    6   1.00
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                  4.0242700             -0.0963010
                  0.9906740              0.2986850
                  0.4727970              0.8892190
                  0.2197340             -1.4854780
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            P    1   1.00
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            D    5   1.00
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                  0.5614050              0.2962740
                  0.2267020              0.3908730
                  0.0879490              0.3539610
            D    5   1.00
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                  1.3201900             -0.1499100
                  0.5614050             -0.3732930
                  0.2267020             -0.3129870
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
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            ****
            -Zr     0
            S    7   1.00
                 53.4460000              0.0014860
                 17.0981000             -0.0365920
                 10.6875000              0.1321550
                  3.3913400             -0.5464540
                  0.7884750              0.8022910
                  0.3599820              0.4583040
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            S    7   1.00
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                 17.0981000              0.0096310
                 10.6875000             -0.0390430
                  3.3913400              0.1847170
                  0.7884750             -0.3584690
                  0.3599820             -0.3208280
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            S    7   1.00
                 53.4460000              0.0028110
                 17.0981000             -0.0412920
                 10.6875000              0.1148910
                  3.3913400             -0.4348090
                  0.7884750              1.4174320
                  0.3599820             -0.7286190
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            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                  9.9011600              0.0214360
                  4.4181900             -0.1604130
                  1.0931000              0.4543260
                  0.5187860              0.4991190
                  0.2363630              0.1777830
                  0.0847070              0.0104040
            P    6   1.00
                  9.9011600             -0.0058310
                  4.4181900              0.0481520
                  1.0931000             -0.1600800
                  0.5187860             -0.2201350
                  0.2363630              0.0355150
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            P    6   1.00
                  9.9011600             -0.0078290
                  4.4181900              0.0660080
                  1.0931000             -0.2113740
                  0.5187860             -0.3575490
                  0.2363630              0.1703870
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            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  1.5708900              0.1278490
                  0.6923540              0.3219090
                  0.2904140              0.3998190
                  0.1158780              0.3194760
            D    5   1.00
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                  1.5708900             -0.1579890
                  0.6923540             -0.3979000
                  0.2904140             -0.2555990
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
                  0.0891000              1.0000000
            ****
            -Nb     0
            S    7   1.00
                 80.8096000              0.0008890
                 17.9220000             -0.0347930
                 11.2050000              0.1389100
                  3.6990100             -0.5655680
                  0.8712090              0.8147210
                  0.3974440              0.4547970
                  0.0854690              0.0200510
            S    7   1.00
                 80.8096000             -0.0002000
                 17.9220000              0.0093020
                 11.2050000             -0.0414910
                  3.6990100              0.1923710
                  0.8712090             -0.3713520
                  0.3974440             -0.3068350
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            S    7   1.00
                 80.8096000              0.0015640
                 17.9220000             -0.0382840
                 11.2050000              0.1209450
                  3.6990100             -0.4647790
                  0.8712090              1.5031600
                  0.3974440             -0.8262330
                  0.0854690             -1.5845850
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 10.6457000              0.0234360
                  4.8235100             -0.1683110
                  1.2030900              0.4693810
                  0.5695080              0.4980520
                  0.2569700              0.1675400
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            P    6   1.00
                 10.6457000             -0.0064960
                  4.8235100              0.0513810
                  1.2030900             -0.1706080
                  0.5695080             -0.2198720
                  0.2569700              0.0561670
                  0.0929460              0.6165950
            P    6   1.00
                 10.6457000             -0.0091300
                  4.8235100              0.0732300
                  1.2030900             -0.2370360
                  0.5695080             -0.3685640
                  0.2569700              0.2364390
                  0.0929460              0.8267330
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  4.5456300             -0.0104650
                  1.8272300              0.1305530
                  0.8257640              0.3347580
                  0.3551560              0.4020270
                  0.1447240              0.3008350
            D    5   1.00
                  4.5456300              0.0105280
                  1.8272300             -0.1615000
                  0.8257640             -0.4113720
                  0.3551560             -0.2117820
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            D    1   1.00
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            D    1   1.00
                  0.0204000              1.0000000
            F    1   1.00
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            F    1   1.00
                  0.1387000              1.0000000
            ****
            -Mo     0
            S    7   1.00
                106.9780000              0.0007350
                 18.8824000             -0.0350900
                 11.8077000              0.1473480
                  4.0211800             -0.5833630
                  0.9568160              0.8256350
                  0.4356920              0.4523110
                  0.0925180              0.0190550
            S    7   1.00
                106.9780000             -0.0001760
                 18.8824000              0.0093320
                 11.8077000             -0.0438110
                  4.0211800              0.1972320
                  0.9568160             -0.3773110
                  0.4356920             -0.2939670
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            S    7   1.00
                106.9780000              0.0011660
                 18.8824000             -0.0376070
                 11.8077000              0.1259800
                  4.0211800             -0.4752370
                  0.9568160              1.4989830
                  0.4356920             -0.8223450
                  0.0925180             -1.5606240
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 11.4118000              0.0253450
                  5.2453500             -0.1752130
                  1.3188400              0.4812720
                  0.6229830              0.4972610
                  0.2791080              0.1595550
                  0.1005260              0.0075430
            P    6   1.00
                 11.4118000             -0.0070220
                  5.2453500              0.0533390
                  1.3188400             -0.1756430
                  0.6229830             -0.2162130
                  0.2791080              0.0679580
                  0.1005260              0.6128160
            P    6   1.00
                 11.4118000             -0.0104200
                  5.2453500              0.0798670
                  1.3188400             -0.2629000
                  0.6229830             -0.3651840
                  0.2791080              0.2866730
                  0.1005260              0.8002580
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  5.2576100             -0.0147610
                  2.1046200              0.1319820
                  0.9582010              0.3470860
                  0.4140470              0.4054710
                  0.1684500              0.2880580
            D    5   1.00
                  5.2576100              0.0154390
                  2.1046200             -0.1606210
                  0.9582010             -0.4232290
                  0.4140470             -0.1923390
                  0.1684500              0.5314590
            D    1   1.00
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            D    1   1.00
                  0.0231000              1.0000000
            F    1   1.00
                  0.6007000              1.0000000
            F    1   1.00
                  0.1850000              1.0000000
            ****
            -Tc     0
            S    7   1.00
                132.6560000              0.0006860
                 19.8986000             -0.0360010
                 12.4450000              0.1564650
                  4.3605000             -0.5995730
                  1.0443600              0.8357100
                  0.4741590              0.4490550
                  0.0987360              0.0183780
            S    7   1.00
                132.6560000             -0.0001680
                 19.8986000              0.0093110
                 12.4450000             -0.0455350
                  4.3605000              0.1986020
                  1.0443600             -0.3749740
                  0.4741590             -0.2817600
                  0.0987360              0.6329980
            S    7   1.00
                132.6560000              0.0009800
                 19.8986000             -0.0378410
                 12.4450000              0.1317670
                  4.3605000             -0.4834180
                  1.0443600              1.4848540
                  0.4741590             -0.8047310
                  0.0987360             -1.5511910
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 12.1789000              0.0273140
                  5.6848400             -0.1814030
                  1.4398300              0.4908910
                  0.6789090              0.4965410
                  0.3025150              0.1532990
                  0.1073070              0.0067000
            P    6   1.00
                 12.1789000             -0.0074300
                  5.6848400              0.0541370
                  1.4398300             -0.1762270
                  0.6789090             -0.2096540
                  0.3025150              0.0734980
                  0.1073070              0.6070490
            P    6   1.00
                 12.1789000             -0.0116300
                  5.6848400              0.0854050
                  1.4398300             -0.2844050
                  0.6789090             -0.3578760
                  0.3025150              0.3260330
                  0.1073070              0.7801240
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  2.3642400              0.1344070
                  1.0887100              0.3547260
                  0.4740600              0.4044790
                  0.1936070              0.2788770
            D    5   1.00
                  5.7601300              0.0169910
                  2.3642400             -0.1548960
                  1.0887100             -0.4281920
                  0.4740600             -0.1789920
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            D    1   1.00
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            D    1   1.00
                  0.0264000              1.0000000
            F    1   1.00
                  0.7228000              1.0000000
            F    1   1.00
                  0.2272000              1.0000000
            ****
            -Ru     0
            S    7   1.00
                159.3720000              0.0006730
                 20.9016000             -0.0371610
                 13.0741000              0.1665170
                  4.7147400             -0.6159540
                  1.1361200              0.8428300
                  0.5154640              0.4477630
                  0.1067670              0.0184450
            S    7   1.00
                159.3720000             -0.0001690
                 20.9016000              0.0093920
                 13.0741000             -0.0477130
                  4.7147400              0.2011130
                  1.1361200             -0.3734210
                  0.5154640             -0.2738590
                  0.1067670              0.6093840
            S    7   1.00
                159.3720000              0.0008950
                 20.9016000             -0.0396350
                 13.0741000              0.1442430
                  4.7147400             -0.5192870
                  1.1361200              1.5854040
                  0.5154640             -0.9082030
                  0.1067670             -1.4720020
            S    1   1.00
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            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                 12.8738000              0.0299680
                  6.1475000             -0.1879300
                  1.5652400              0.4999900
                  0.7361940              0.4957320
                  0.3263170              0.1475150
                  0.1124070              0.0060880
            P    6   1.00
                 12.8738000             -0.0078010
                  6.1475000              0.0536560
                  1.5652400             -0.1719400
                  0.7361940             -0.1991700
                  0.3263170              0.0744110
                  0.1124070              0.5971370
            P    6   1.00
                 12.8738000             -0.0135020
                  6.1475000              0.0937330
                  1.5652400             -0.3159100
                  0.7361940             -0.3618000
                  0.3263170              0.4008770
                  0.1124070              0.7537660
            P    1   1.00
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            P    1   1.00
                  0.0137000              1.0000000
            D    5   1.00
                  6.2126500             -0.0245970
                  2.7853900              0.1273340
                  1.2685100              0.3570810
                  0.5517900              0.4082070
                  0.2247310              0.2812400
            D    5   1.00
                  6.2126500              0.0261160
                  2.7853900             -0.1459400
                  1.2685100             -0.4425210
                  0.5517900             -0.1690200
                  0.2247310              0.5052370
            D    1   1.00
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            D    1   1.00
                  0.0302000              1.0000000
            F    1   1.00
                  0.8500000              1.0000000
            F    1   1.00
                  0.2719000              1.0000000
            ****
            -Rh     0
            S    7   1.00
                184.6660000              0.0006920
                 21.9974000             -0.0383930
                 13.7616000              0.1760190
                  5.0872000             -0.6299250
                  1.2294000              0.8495440
                  0.5568140              0.4457290
                  0.1140670              0.0182040
            S    7   1.00
                184.6660000             -0.0001780
                 21.9974000              0.0094560
                 13.7616000             -0.0494720
                  5.0872000              0.2018670
                  1.2294000             -0.3698090
                  0.5568140             -0.2653310
                  0.1140670              0.5891540
            S    7   1.00
                184.6660000              0.0008370
                 21.9974000             -0.0402860
                 13.7616000              0.1506490
                  5.0872000             -0.5268510
                  1.2294000              1.5723820
                  0.5568140             -0.8876430
                  0.1140670             -1.4709450
            S    1   1.00
                  0.0414150              1.0000000
            S    1   1.00
                  0.0150000              1.0000000
            P    6   1.00
                 13.6985000              0.0318210
                  6.6247600             -0.1930280
                  1.6961300              0.5062420
                  0.7973510              0.4949020
                  0.3520340              0.1440300
                  0.1233420              0.0056080
            P    6   1.00
                 13.6985000             -0.0085830
                  6.6247600              0.0568110
                  1.6961300             -0.1801720
                  0.7973510             -0.2034110
                  0.3520340              0.0848180
                  0.1233420              0.6010570
            P    6   1.00
                 13.6985000             -0.0151640
                  6.6247600              0.1011250
                  1.6961300             -0.3456410
                  0.7973510             -0.3454850
                  0.3520340              0.4221020
                  0.1233420              0.7304790
            P    1   1.00
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            P    1   1.00
                  0.0151000              1.0000000
            D    5   1.00
                 18.7370000              0.0064810
                 11.7046000             -0.0139420
                  2.2555800              0.2506820
                  0.9494110              0.4511110
                  0.3661640              0.3839990
            D    5   1.00
                 18.7370000             -0.0075900
                 11.7046000              0.0162940
                  2.2555800             -0.3347730
                  0.9494110             -0.4463960
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            D    1   1.00
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            D    1   1.00
                  0.0420000              1.0000000
            F    1   1.00
                  0.9936000              1.0000000
            F    1   1.00
                  0.3222000              1.0000000
            ****
            -Pd     0
            S    7   1.00
                208.1230000              0.0007270
                 22.8525000             -0.0409280
                 14.2986000              0.1922850
                  5.4880100             -0.6501040
                  1.3253200              0.8565530
                  0.5989570              0.4438760
                  0.1209830              0.0178500
            S    7   1.00
                208.1230000             -0.0001890
                 22.8525000              0.0098180
                 14.2986000             -0.0528760
                  5.4880100              0.2035110
                  1.3253200             -0.3639350
                  0.5989570             -0.2582190
                  0.1209830              0.5704320
            S    7   1.00
                208.1230000              0.0008000
                 22.8525000             -0.0417810
                 14.2986000              0.1593620
                  5.4880100             -0.5231230
                  1.3253200              1.4917730
                  0.5989570             -0.7916960
                  0.1209830             -1.5172540
            S    1   1.00
                  0.0434590              1.0000000
            S    1   1.00
                  0.0156000              1.0000000
            P    6   1.00
                 14.0509000              0.0379970
                  7.1390600             -0.2040770
                  1.8300700              0.5137680
                  0.8583350              0.4942400
                  0.3772750              0.1402910
                  0.1256960              0.0051570
            P    6   1.00
                 14.0509000             -0.0093130
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                  0.4340380             -0.3195670
                  0.1050310              0.6651050
            S    7   1.00
                 29.8670000              0.0324720
                 18.7203000             -0.1723550
                 11.7533000              0.3341840
                  4.5708900             -0.5725580
                  0.9478400              1.3652610
                  0.4340380             -0.6032250
                  0.1050310             -1.7315730
            S    1   1.00
                  0.0389480              1.0000000
            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                  7.3652400              0.1796820
                  4.7544000             -0.5211000
                  2.9959500              0.1911040
                  0.9941230              0.6464550
                  0.4196000              0.4240400
                  0.1182390              0.0425600
            P    6   1.00
                  7.3652400             -0.0508780
                  4.7544000              0.1495500
                  2.9959500             -0.0507540
                  0.9941230             -0.2483790
                  0.4196000             -0.1478010
                  0.1182390              0.5415390
            P    6   1.00
                  7.3652400             -0.0697670
                  4.7544000              0.2016550
                  2.9959500             -0.0482900
                  0.9941230             -0.4247200
                  0.4196000             -0.1275720
                  0.1182390              0.9415430
            P    1   1.00
                  0.0401010              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  7.5616000              0.0178690
                  4.7408700             -0.0661360
                  1.1697500              0.2554580
                  0.4793100              0.4454920
                  0.1837040              0.4029670
            D    5   1.00
                  7.5616000             -0.0205840
                  4.7408700              0.0780240
                  1.1697500             -0.3544000
                  0.4793100             -0.5155940
                  0.1837040              0.4207610
            D    1   1.00
                  0.0644090              1.0000000
            D    1   1.00
                  0.0226000              1.0000000
            F    1   1.00
                  0.3735000              1.0000000
            F    1   1.00
                  0.1286000              1.0000000
            ****
            -W     0
            S    7   1.00
                 31.1844000              0.0268990
                 19.5385000             -0.1892380
                 12.2602000              0.4339650
                  4.7203700             -0.8043720
                  1.0095700              0.9015400
                  0.4634560              0.4101950
                  0.1137920              0.0110440
            S    7   1.00
                 31.1844000             -0.0086330
                 19.5385000              0.0609770
                 12.2602000             -0.1418640
                  4.7203700              0.2797320
                  1.0095700             -0.4285050
                  0.4634560             -0.3050150
                  0.1137920              0.6713040
            S    7   1.00
                 31.1844000              0.0314780
                 19.5385000             -0.1676990
                 12.2602000              0.3282920
                  4.7203700             -0.5865250
                  1.0095700              1.4154490
                  0.4634560             -0.6488270
                  0.1137920             -1.6892530
            S    1   1.00
                  0.0416420              1.0000000
            S    1   1.00
                  0.0152000              1.0000000
            P    6   1.00
                  7.7873800              0.1852090
                  5.0493000             -0.5283120
                  3.1860200              0.1871580
                  1.0593700              0.6560130
                  0.4491060              0.4179250
                  0.1276250              0.0409650
            P    6   1.00
                  7.7873800             -0.0535080
                  5.0493000              0.1546790
                  3.1860200             -0.0504270
                  1.0593700             -0.2604500
                  0.4491060             -0.1384050
                  0.1276250              0.5459010
            P    6   1.00
                  7.7873800             -0.0749390
                  5.0493000              0.2120220
                  3.1860200             -0.0424460
                  1.0593700             -0.4793750
                  0.4491060             -0.0766750
                  0.1276250              0.9477960
            P    1   1.00
                  0.0427440              1.0000000
            P    1   1.00
                  0.0143000              1.0000000
            D    5   1.00
                  8.3098300              0.0219490
                  5.2246300             -0.0773760
                  1.2952900              0.2632410
                  0.5397610              0.4595460
                  0.2089270              0.3922120
            D    5   1.00
                  8.3098300             -0.0263810
                  5.2246300              0.0952520
                  1.2952900             -0.3960520
                  0.5397610             -0.5079960
                  0.2089270              0.5236000
            D    1   1.00
                  0.0731130              1.0000000
            D    1   1.00
                  0.0256000              1.0000000
            F    1   1.00
                  0.4769000              1.0000000
            F    1   1.00
                  0.1768000              1.0000000
            ****
            -Re     0
            S    7   1.00
                 33.0133000              0.0221330
                 20.6658000             -0.1618310
                 12.9498000              0.3812300
                  4.7782300             -0.7875220
                  1.0858000              0.8980810
                  0.5000250              0.4224690
                  0.1210690              0.0172060
            S    7   1.00
                 33.0133000             -0.0070680
                 20.6658000              0.0530520
                 12.9498000             -0.1282310
                  4.7782300              0.2853960
                  1.0858000             -0.4487810
                  0.5000250             -0.2976680
                  0.1210690              0.6634730
            S    7   1.00
                 33.0133000              0.0274240
                 20.6658000             -0.1468310
                 12.9498000              0.2908580
                  4.7782300             -0.5801000
                  1.0858000              1.4204980
                  0.5000250             -0.6321790
                  0.1210690             -1.6875030
            S    1   1.00
                  0.0438810              1.0000000
            S    1   1.00
                  0.0159000              1.0000000
            P    6   1.00
                  8.6759800              0.1394900
                  5.6538200             -0.3569770
                  1.4063900              0.4818040
                  0.6920560              0.5117960
                  0.3163520              0.1708180
                  0.1093090              0.0097820
            P    6   1.00
                  8.6759800             -0.0412390
                  5.6538200              0.1083450
                  1.4063900             -0.1688840
                  0.6920560             -0.2386860
                  0.3163520              0.0632430
                  0.1093090              0.6102210
            P    6   1.00
                  8.6759800             -0.0651350
                  5.6538200              0.1725300
                  1.4063900             -0.2649320
                  0.6920560             -0.4743410
                  0.3163520              0.3991830
                  0.1093090              0.8030920
            P    1   1.00
                  0.0385810              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  8.6719700              0.0171910
                  5.4414200             -0.0665390
                  1.3750800              0.2711570
                  0.5838300              0.4487710
                  0.2293620              0.3778590
            D    5   1.00
                  8.6719700             -0.0203340
                  5.4414200              0.0775390
                  1.3750800             -0.3686920
                  0.5838300             -0.4745880
                  0.2293620              0.4599950
            D    1   1.00
                  0.0808850              1.0000000
            D    1   1.00
                  0.0285000              1.0000000
            F    1   1.00
                  0.5533000              1.0000000
            F    1   1.00
                  0.2126000              1.0000000
            ****
            -Os     0
            S    7   1.00
                 34.5933000              0.0194050
                 21.6442000             -0.1468750
                 13.5521000              0.3551890
                  4.8950800             -0.7883690
                  1.1634600              0.9033000
                  0.5380840              0.4302560
                  0.1306730              0.0181640
            S    7   1.00
                 34.5933000             -0.0059240
                 21.6442000              0.0475810
                 13.5521000             -0.1198590
                  4.8950800              0.2905900
                  1.1634600             -0.4633260
                  0.5380840             -0.2910580
                  0.1306730              0.6489970
            S    7   1.00
                 34.5933000              0.0286790
                 21.6442000             -0.1533520
                 13.5521000              0.3066570
                  4.8950800             -0.6590400
                  1.1634600              1.6880660
                  0.5380840             -0.9098660
                  0.1306730             -1.5178370
            S    1   1.00
                  0.0469820              1.0000000
            S    1   1.00
                  0.0169000              1.0000000
            P    6   1.00
                  9.1259400              0.1316100
                  5.8907300             -0.3487910
                  1.4397800              0.5276330
                  0.6929760              0.5000040
                  0.3084380              0.1387070
                  0.1086800              0.0055910
            P    6   1.00
                  9.1259400             -0.0379630
                  5.8907300              0.1036120
                  1.4397800             -0.1857190
                  0.6929760             -0.2213770
                  0.3084380              0.0960590
                  0.1086800              0.6029380
            P    6   1.00
                  9.1259400             -0.0676070
                  5.8907300              0.1858450
                  1.4397800             -0.3480470
                  0.6929760             -0.4511480
                  0.3084380              0.5586130
                  0.1086800              0.7068530
            P    1   1.00
                  0.0381830              1.0000000
            P    1   1.00
                  0.0134000              1.0000000
            D    5   1.00
                  9.3395000              0.0158420
                  5.8557100             -0.0635100
                  1.4647600              0.2828700
                  0.6312200              0.4507810
                  0.2506620              0.3664550
            D    5   1.00
                  9.3395000             -0.0209240
                  5.8557100              0.0807150
                  1.4647600             -0.4242800
                  0.6312200             -0.4620180
                  0.2506620              0.5555660
            D    1   1.00
                  0.0891640              1.0000000
            D    1   1.00
                  0.0317000              1.0000000
            F    1   1.00
                  0.6278000              1.0000000
            F    1   1.00
                  0.2478000              1.0000000
            ****
            -Ir     0
            S    7   1.00
                 36.0577000              0.0172890
                 22.5516000             -0.1359910
                 14.1116000              0.3386690
                  5.0447500             -0.7941690
                  1.2441700              0.9080010
                  0.5769240              0.4378070
                  0.1394660              0.0187690
            S    7   1.00
                 36.0577000             -0.0049480
                 22.5516000              0.0431240
                 14.1116000             -0.1138030
                  5.0447500              0.2953180
                  1.2441700             -0.4732180
                  0.5769240             -0.2840000
                  0.1394660              0.6351880
            S    7   1.00
                 36.0577000              0.0290550
                 22.5516000             -0.1546790
                 14.1116000              0.3116730
                  5.0447500             -0.7039290
                  1.2441700              1.8161160
                  0.5769240             -1.0291110
                  0.1394660             -1.4393180
            S    1   1.00
                  0.0497400              1.0000000
            S    1   1.00
                  0.0177000              1.0000000
            P    6   1.00
                  9.5858000              0.1256510
                  6.1408800             -0.3433060
                  1.4976000              0.5536780
                  0.7141440              0.4910420
                  0.3120660              0.1228370
                  0.1151600              0.0033780
            P    6   1.00
                  9.5858000             -0.0379390
                  6.1408800              0.1069870
                  1.4976000             -0.2083670
                  0.7141440             -0.2217720
                  0.3120660              0.1266520
                  0.1151600              0.6103680
            P    6   1.00
                  9.5858000             -0.0740030
                  6.1408800              0.2101790
                  1.4976000             -0.4612670
                  0.7141440             -0.3768670
                  0.3120660              0.6521120
                  0.1151600              0.6073860
            P    1   1.00
                  0.0412770              1.0000000
            P    1   1.00
                  0.0148000              1.0000000
            D    5   1.00
                  9.9606900              0.0154630
                  6.2430300             -0.0631200
                  1.5631700              0.2923090
                  0.6819400              0.4527480
                  0.2734460              0.3571590
            D    5   1.00
                  9.9606900             -0.0198010
                  6.2430300              0.0777020
                  1.5631700             -0.4252400
                  0.6819400             -0.4331870
                  0.2734460              0.4752470
            D    1   1.00
                  0.0980080              1.0000000
            D    1   1.00
                  0.0351000              1.0000000
            F    1   1.00
                  0.7127000              1.0000000
            F    1   1.00
                  0.2898000              1.0000000
            ****
            -Pt     0
            S    7   1.00
                 37.3750000              0.0156980
                 23.3685000             -0.1285150
                 14.6164000              0.3299960
                  5.2209620             -0.8039770
                  1.3267320              0.9127650
                  0.6163210              0.4444260
                  0.1480680              0.0192250
            S    7   1.00
                 37.3750000             -0.0041400
                 23.3685000              0.0396870
                 14.6164000             -0.1100630
                  5.2209620              0.3003960
                  1.3267320             -0.4809750
                  0.6163210             -0.2769970
                  0.1480680              0.6216130
            S    7   1.00
                 37.3750000              0.0303040
                 23.3685000             -0.1595530
                 14.6164000              0.3222870
                  5.2209620             -0.7469090
                  1.3267320              1.9183060
                  0.6163210             -1.1164460
                  0.1480680             -1.3836520
            S    1   1.00
                  0.0523910              1.0000000
            S    1   1.00
                  0.0185000              1.0000000
            P    6   1.00
                  9.9926800              0.1240460
                  6.3831700             -0.3446320
                  1.5696500              0.5711200
                  0.7427790              0.4873560
                  0.3180200              0.1119590
                  0.1141460              0.0019280
            P    6   1.00
                  9.9926800             -0.0346870
                  6.3831700              0.0999320
                  1.5696500             -0.2018840
                  0.7427790             -0.1984590
                  0.3180200              0.1230340
                  0.1141460              0.5955770
            P    6   1.00
                  9.9926800             -0.0771530
                  6.3831700              0.2234940
                  1.5696500             -0.5228040
                  0.7427790             -0.3298980
                  0.3180200              0.7297730
                  0.1141460              0.5372880
            P    1   1.00
                  0.0398630              1.0000000
            P    1   1.00
                  0.0139000              1.0000000
            D    5   1.00
                 10.4126000              0.0150800
                  6.5226600             -0.0622950
                  1.6643000              0.3006490
                  0.7342080              0.4539610
                  0.2974070              0.3490010
            D    5   1.00
                 10.4126000             -0.0198660
                  6.5226600              0.0796630
                  1.6643000             -0.4687940
                  0.7342080             -0.4051740
                  0.2974070              0.5192890
            D    1   1.00
                  0.1075990              1.0000000
            D    1   1.00
                  0.0389000              1.0000000
            F    1   1.00
                  0.8018000              1.0000000
            F    1   1.00
                  0.3357000              1.0000000
            ****
            -Au     0
            S    8   1.00
                 38.0008000              0.0200090
                 23.9725000             -0.1516790
                 15.2182000              0.3639600
                  5.5399900             -0.8213260
                  1.3855100              0.9366410
                  0.6424610              0.4235270
                  0.1564960              0.0162500
                  0.0549100             -0.0009780
            S    8   1.00
                 38.0008000             -0.0053040
                 23.9725000              0.0463180
                 15.2182000             -0.1199400
                  5.5399900              0.3040620
                  1.3855100             -0.4945010
                  0.6424610             -0.2555160
                  0.1564960              0.6091630
                  0.0549100              0.5977670
            S    8   1.00
                 38.0008000              0.0323400
                 23.9725000             -0.1717620
                 15.2182000              0.3395030
                  5.5399900             -0.7461790
                  1.3855100              1.9174980
                  0.6424610             -1.1299310
                  0.1564960             -1.3662840
                  0.0549100              1.4423910
            S    1   1.00
                  0.0549100              1.0000000
            S    1   1.00
                  0.0193000              1.0000000
            P    7   1.00
                 10.3092000              0.1282170
                  6.6276500             -0.3537900
                  1.6744700              0.5662110
                  0.8011160              0.4931710
                  0.3468790              0.1137750
                  0.1227010              0.0025340
                  0.0424280              0.0006790
            P    7   1.00
                 10.3092000             -0.0358850
                  6.6276500              0.1028900
                  1.6744700             -0.2009880
                  0.8011160             -0.2010450
                  0.3468790              0.1165490
                  0.1227010              0.5949690
                  0.0424280              0.4555200
            P    7   1.00
                 10.3092000             -0.0772420
                  6.6276500              0.2226110
                  1.6744700             -0.4953530
                  0.8011160             -0.3607470
                  0.3468790              0.7100000
                  0.1227010              0.5688390
                  0.0424280              0.0011930
            P    1   1.00
                  0.0424280              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.0027000              0.0164670
                  6.8916600             -0.0680130
                  1.8080800              0.2994920
                  0.8210510              0.4543030
                  0.3441610              0.3442240
                  0.1297430              0.1212560
            D    6   1.00
                 11.0027000             -0.0236280
                  6.8916600              0.0956720
                  1.8080800             -0.5412940
                  0.8210510             -0.3955330
                  0.3441610              0.6191650
                  0.1297430              0.4682760
            D    1   1.00
                  0.1297430              1.0000000
            D    1   1.00
                  0.0489000              1.0000000
            F    1   1.00
                  0.8919000              1.0000000
            F    1   1.00
                  0.3789000              1.0000000
            ****
            -Hg     0
            S    8   1.00
                 41.4804000              0.0100720
                 22.5328000             -0.1147810
                 14.0790000              0.3564080
                  5.7247400             -0.8484430
                  1.4794800              0.9405960
                  0.6882660              0.4353290
                  0.1641810              0.0131780
                  0.0572230             -0.0023140
            S    8   1.00
                 41.4804000              0.0020320
                 22.5328000             -0.0323140
                 14.0790000              0.1153500
                  5.7247400             -0.3177630
                  1.4794800              0.5135230
                  0.6882660              0.2500500
                  0.1641810             -0.6488410
                  0.0572230             -0.5599430
            S    8   1.00
                 41.4804000              0.0218280
                 22.5328000             -0.1555640
                 14.0790000              0.3860250
                  5.7247400             -0.8961040
                  1.4794800              2.3321950
                  0.6882660             -1.5976600
                  0.1641810             -1.0536460
                  0.0572230              1.2895360
            S    1   1.00
                  0.0572230              1.0000000
            S    1   1.00
                  0.0199000              1.0000000
            P    7   1.00
                 10.5805000              0.1286920
                  6.8053900             -0.3608420
                  1.7901600              0.5641170
                  0.8622610              0.5002740
                  0.3752770              0.1137850
                  0.1284210              0.0029390
                  0.0434470              0.0004880
            P    7   1.00
                 10.5805000             -0.0344430
                  6.8053900              0.1009290
                  1.7901600             -0.1924390
                  0.8622610             -0.1960690
                  0.3752770              0.1042040
                  0.1284210              0.5873870
                  0.0434470              0.4727830
            P    7   1.00
                 10.5805000              0.0714680
                  6.8053900             -0.2108590
                  1.7901600              0.4452040
                  0.8622610              0.3916080
                  0.3752770             -0.6670830
                  0.1284210             -0.6195740
                  0.0434470             -0.0009090
            P    1   1.00
                  0.0434470              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.5841000              0.0167290
                  7.2487900             -0.0695580
                  1.9366200              0.3034370
                  0.8987480              0.4548780
                  0.3869310              0.3368080
                  0.1504660              0.1130160
            D    6   1.00
                 11.5841000             -0.0249840
                  7.2487900              0.1041030
                  1.9366200             -0.6169860
                  0.8987480             -0.3538260
                  0.3869310              0.6872800
                  0.1504660              0.3930900
            D    1   1.00
                  0.1504660              1.0000000
            D    1   1.00
                  0.0585000              1.0000000
            F    1   1.00
                  0.9974000              1.0000000
            F    1   1.00
                  0.4377000              1.0000000
            ****
            -Tl     0
            S    8   1.00
                 36.1096000              0.0229790
                 22.5732000             -0.1728970
                 14.1144000              0.4807030
                  6.1597600             -0.9532140
                  1.5706900              0.9608670
                  0.7459610              0.4319720
                  0.1958840              0.0131990
                  0.0710030             -0.0021060
            S    8   1.00
                 36.1096000              0.0059010
                 22.5732000             -0.0544410
                 14.1144000              0.1709120
                  6.1597600             -0.3868060
                  1.5706900              0.5717530
                  0.7459610              0.2895580
                  0.1958840             -0.7163850
                  0.0710030             -0.5289600
            S    1   1.00
                  0.1958840              1.0000000
            S    1   1.00
                  0.0710030              1.0000000
            S    1   1.00
                  0.0206000              1.0000000
            P    6   1.00
                 10.3856000              0.1621170
                  7.0093900             -0.4046950
                  1.7768800              0.6949780
                  0.7479420              0.4664960
                  0.1768080              0.0280130
                  0.0515320             -0.0041730
            P    6   1.00
                 10.3856000             -0.0391990
                  7.0093900              0.1017260
                  1.7768800             -0.2199420
                  0.7479420             -0.1194500
                  0.1768080              0.4597680
                  0.0515320              0.6763890
            P    1   1.00
                  0.0515320              1.0000000
            P    1   1.00
                  0.0130000              1.0000000
            D    6   1.00
                 10.9087000              0.0217120
                  6.8364900             -0.0832690
                  1.9974900              0.3418070
                  0.9144720              0.4833160
                  0.3895180              0.3047550
                  0.1501000              0.0649830
            D    1   1.00
                  0.1501000              1.0000000
            D    1   1.00
                  0.0437000              1.0000000
            ****
            -Pb     0
            S    8   1.00
                 37.4583000              0.0248240
                 23.3170000             -0.1810620
                 14.5759000              0.5007060
                  6.4337600             -0.9797370
                  1.6671900              0.9666300
                  0.8077320              0.4364870
                  0.2270840              0.0136860
                  0.0842520             -0.0020210
            S    8   1.00
                 37.4583000              0.0067850
                 23.3170000             -0.0601870
                 14.5759000              0.1889710
                  6.4337600             -0.4248380
                  1.6671900              0.6220350
                  0.8077320              0.3160880
                  0.2270840             -0.7594740
                  0.0842520             -0.5151310
            S    1   1.00
                  0.2270840              1.0000000
            S    1   1.00
                  0.0842520              1.0000000
            S    1   1.00
                  0.0278000              1.0000000
            P    6   1.00
                 10.6186000              0.1701740
                  7.1878100             -0.4241790
                  1.8943900              0.6934430
                  0.8167090              0.4737730
                  0.2036880              0.0290470
                  0.0649730             -0.0043860
            P    6   1.00
                 10.6186000             -0.0479540
                  7.1878100              0.1245560
                  1.8943900             -0.2597760
                  0.8167090             -0.1414800
                  0.2036880              0.5317690
                  0.0649730              0.6087590
            P    1   1.00
                  0.0649730              1.0000000
            P    1   1.00
                  0.0197000              1.0000000
            D    6   1.00
                 13.7266000              0.0107870
                  6.9898300             -0.0666500
                  2.1735200              0.3342590
                  1.0281200              0.4826840
                  0.4558570              0.3004140
                  0.1822000              0.0632580
            D    1   1.00
                  0.1822000              1.0000000
            D    1   1.00
                  0.0609000              1.0000000
            ****
            -Bi     0
            S    8   1.00
                211.8210000              0.0010880
                 21.3262000             -0.1058620
                 13.3654000              0.5308080
                  6.9461000             -1.0502650
                  1.7122900              0.9958560
                  0.8391070              0.3989520
                  0.2553640              0.0117780
                  0.0967000             -0.0014700
            S    8   1.00
                211.8210000              0.0004220
                 21.3262000             -0.0385370
                 13.3654000              0.2172380
                  6.9461000             -0.4810970
                  1.7122900              0.7015950
                  0.8391070              0.2905200
                  0.2553640             -0.7997780
                  0.0967000             -0.4961310
            S    1   1.00
                  0.2553640              1.0000000
            S    1   1.00
                  0.0967000              1.0000000
            S    1   1.00
                  0.0317000              1.0000000
            P    6   1.00
                 11.0644000              0.1672490
                  7.4500000             -0.4252620
                  2.0106900              0.6925250
                  0.8883210              0.4753740
                  0.2363690              0.0298590
                  0.0792900             -0.0044930
            P    6   1.00
                 11.0644000             -0.0522010
                  7.4500000              0.1390830
                  2.0106900             -0.2935560
                  0.8883210             -0.1585740
                  0.2363690              0.5743620
                  0.0792900              0.5726780
            P    1   1.00
                  0.0792900              1.0000000
            P    1   1.00
                  0.0254000              1.0000000
            D    6   1.00
                 16.2461000              0.0078080
                  6.9836300             -0.0668310
                  2.3747600              0.3241400
                  1.1537200              0.4858310
                  0.5259740              0.3010560
                  0.2151000              0.0631960
            D    1   1.00
                  0.2151000              1.0000000
            D    1   1.00
                  0.0745000              1.0000000
            ****
            -Po     0
            S    8   1.00
                295.3900000              0.0013830
                 21.2683000             -0.1050610
                 13.3379000              0.5914250
                  7.3652100             -1.1156970
                  1.7892000              1.0191620
                  0.8849940              0.3798790
                  0.2857870              0.0107810
                  0.1093240             -0.0011440
            S    8   1.00
                295.3900000              0.0006830
                 21.2683000             -0.0385730
                 13.3379000              0.2519580
                  7.3652100             -0.5330160
                  1.7892000              0.7669010
                  0.8849940              0.2818780
                  0.2857870             -0.8394770
                  0.1093240             -0.4792720
            S    1   1.00
                  0.2857870              1.0000000
            S    1   1.00
                  0.1093240              1.0000000
            S    1   1.00
                  0.0359000              1.0000000
            P    6   1.00
                 11.5069000              0.1663640
                  7.7299100             -0.4272350
                  2.1189400              0.6969640
                  0.9553230              0.4713590
                  0.2683520              0.0299870
                  0.0884940             -0.0034870
            P    6   1.00
                 11.5069000             -0.0559100
                  7.7299100              0.1511230
                  2.1189400             -0.3261600
                  0.9553230             -0.1614090
                  0.2683520              0.6016150
                  0.0884940              0.5559720
            P    1   1.00
                  0.0884940              1.0000000
            P    1   1.00
                  0.0278000              1.0000000
            D    6   1.00
                 18.7130000              0.0066940
                  7.0570800             -0.0671040
                  2.5506200              0.3257980
                  1.2506900              0.4957630
                  0.5742560              0.2931060
                  0.2330000              0.0541620
            D    1   1.00
                  0.2330000              1.0000000
            D    1   1.00
                  0.0895000              1.0000000
            ****
            -At     0
            S    8   1.00
                304.0310000              0.0010310
                 22.4085000             -0.1018690
                 14.0490000              0.5632730
                  7.5895000             -1.1045120
                  1.8949400              1.0263640
                  0.9523580              0.3833240
                  0.3170410              0.0113590
                  0.1224900             -0.0011400
            S    8   1.00
                304.0310000              0.0004960
                 22.4085000             -0.0387430
                 14.0490000              0.2490070
                  7.5895000             -0.5516910
                  1.8949400              0.8155580
                  0.9523580              0.2868020
                  0.3170410             -0.8682780
                  0.1224900             -0.4694960
            S    1   1.00
                  0.3170410              1.0000000
            S    1   1.00
                  0.1224900              1.0000000
            S    1   1.00
                  0.0404000              1.0000000
            P    6   1.00
                 12.0093000              0.1631810
                  8.0330000             -0.4244130
                  2.2239300              0.7031340
                  1.0213300              0.4641680
                  0.3012660              0.0302600
                  0.0999030             -0.0026180
            P    6   1.00
                 12.0093000             -0.0583630
                  8.0330000              0.1606310
                  2.2239300             -0.3589420
                  1.0213300             -0.1621230
                  0.3012660              0.6248880
                  0.0999030              0.5397840
            P    1   1.00
                  0.0999030              1.0000000
            P    1   1.00
                  0.0313000              1.0000000
            D    6   1.00
                 21.3084000              0.0061410
                  7.0207600             -0.0706690
                  2.7689800              0.3190200
                  1.3731400              0.5044700
                  0.6368040              0.2924810
                  0.2593000              0.0514950
            D    1   1.00
                  0.2593000              1.0000000
            D    1   1.00
                  0.1073000              1.0000000
            ****
            -Rn     0
            S    8   1.00
                383.5850000              0.0015720
                 23.2936000             -0.0761810
                 14.6096000              0.4785080
                  7.7319900             -1.0439020
                  1.9942400              1.0190710
                  1.0240700              0.3914520
                  0.3454220              0.0127820
                  0.1350810             -0.0012970
            S    8   1.00
                383.5850000              0.0009020
                 23.2936000             -0.0265350
                 14.6096000              0.2148510
                  7.7319900             -0.5453780
                  1.9942400              0.8694020
                  1.0240700              0.2728620
                  0.3454220             -0.8929670
                  0.1350810             -0.4539150
            S    1   1.00
                  0.3454220              1.0000000
            S    1   1.00
                  0.1350810              1.0000000
            S    1   1.00
                  0.0449000              1.0000000
            P    6   1.00
                 12.4992000              0.1629940
                  8.3397600             -0.4262290
                  2.3359100              0.7107760
                  1.0901900              0.4580860
                  0.3348980              0.0292130
                  0.1125460             -0.0031070
            P    6   1.00
                 12.4992000             -0.0609340
                  8.3397600              0.1694830
                  2.3359100             -0.3880550
                  1.0901900             -0.1612760
                  0.3348980              0.6446740
                  0.1125460              0.5255260
            P    1   1.00
                  0.1125460              1.0000000
            P    1   1.00
                  0.0348000              1.0000000
            D    6   1.00
                 24.1705000              0.0058780
                  6.9459900             -0.0765200
                  3.0380900              0.3071660
                  1.5168400              0.5141680
                  0.7091570              0.2972850
                  0.2888000              0.0512000
            D    1   1.00
                  0.2888000              1.0000000
            D    1   1.00
                  0.1251000              1.0000000
            ****
            
            -Y     0
            Y-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      7.85827500           135.13497400
            2      3.38212800            15.41163200
            p-g potential
              4
            2      6.84979100            29.25143700
            2      6.71009200            58.50836300
            2      3.04215900             3.78024300
            2      2.93733000             7.67654700
            d-g potential
              4
            2      5.41631500            11.84991100
            2      5.33341600            17.77810300
            2      1.97621200             2.06238300
            2      1.96111100             3.07565000
            f-g potential
              2
            2      5.02859000            -6.92807800
            2      5.00558200            -9.15509900
            -ZR     0
            ZR-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      8.63652800           150.24299400
            2      3.71763900            18.78003600
            p-g potential
              4
            2      7.62672800            33.19279100
            2      7.45320700            66.38903900
            2      3.35838900             4.62072600
            2      3.22973800             9.26027000
            d-g potential
              4
            2      5.93808600            13.99338300
            2      5.82554400            20.99588200
            2      2.20501900             2.28516600
            2      2.20629200             3.44126000
            f-g potential
              2
            2      4.80021500            -5.23932000
            2      4.79899200            -6.98742400
            -NB     0
            NB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      9.37657800           165.15673600
            2      4.04357200            21.82395100
            p-g potential
              4
            2      8.36360900            37.24928400
            2      8.16689800            74.50738900
            2      3.69307500             5.43948600
            2      3.55104700            10.91325200
            d-g potential
              4
            2      6.68910800            15.21454900
            2      6.53719300            22.83350800
            2      2.55111800             3.00005200
            2      2.56789600             4.55373400
            f-g potential
              2
            2      5.56828500            -6.28135400
            2      5.67137200            -8.75564400
            -MO     0
            MO-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.09700000           180.07685300
            2      4.37567000            24.71592000
            p-g potential
              4
            2      9.12656400            41.22767800
            2      8.86322300            82.45267000
            2      4.04494800             6.34509200
            2      3.86665700            12.45842300
            d-g potential
              4
            2      7.53575400            19.30874400
            2      7.27897600            28.97767400
            2      2.76320500             3.18951600
            2      2.77208500             4.70016900
            f-g potential
              2
            2      6.30663300            -7.17888800
            2      6.35644800            -9.74597800
            -TC     0
            TC-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.79936900           195.09130300
            2      4.70725700            27.34041300
            p-g potential
              4
            2      9.82669900            45.06081200
            2      9.56111500            90.11729500
            2      4.37857800             7.07051700
            2      4.19090700            14.04801900
            d-g potential
              4
            2      8.33604500            21.65775500
            2      8.24453300            32.47195900
            2      3.09370700             3.78952500
            2      3.16872200             6.05343000
            f-g potential
              2
            2      7.04094000            -7.99562300
            2      7.06947300           -10.74569600
            -RU     0
            RU-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     11.50059000           209.78649300
            2      5.06857500            30.21430700
            p-g potential
              4
            2     10.53263400            48.75124400
            2     10.19201000            97.49652900
            2      4.73489200             7.86018800
            2      4.50906500            15.32975100
            d-g potential
              4
            2      8.87797700            26.96750600
            2      8.76612200            40.43230300
            2      3.17019600             3.34075800
            2      3.22885100             5.25635200
            f-g potential
              2
            2      7.82024900            -8.84752500
            2      7.83964700           -11.83551800
            -RH     0
            RH-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.19481600           225.31205400
            2      5.40513700            32.44158200
            p-g potential
              4
            2     11.28075500            52.87282600
            2     10.92724800           105.74552600
            2      5.09011700             8.61934400
            2      4.85183200            16.97345900
            d-g potential
              4
            2      9.13633700            25.10850100
            2      8.96480800            37.69573100
            2      3.64361200             4.20258400
            2      3.63600700             6.29279000
            f-g potential
              2
            2      8.61622800            -9.67356800
            2      8.62943500           -12.89984700
            -PD     0
            PD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.79882500           240.26278900
            2      5.80052800            34.72996100
            p-g potential
              4
            2     11.87469700            56.74692900
            2     11.47433500           113.44441700
            2      5.51599900             9.34563900
            2      5.24804300            18.34544700
            d-g potential
              4
            2      8.50221200            28.59555400
            2      7.98332400            43.45392100
            2      3.10762800             1.85228600
            2      2.47673400             1.40676500
            f-g potential
              2
            2      9.67957100           -10.98725500
            2      9.69134900           -14.62619000
            -AG     0
            AG-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.5677140            255.0547710
            2      6.9976620             36.9833930
            p-g potential
              4
            2     11.3164960             60.7157050
            2     10.9580630            121.4438890
            2      7.1114000             10.1718660
            2      6.7733190             20.4865640
            d-g potential
              4
            2      8.9284370             29.5049380
            2     11.1025670             44.0187360
            2      5.5432120              5.3683330
            2      3.9288350              7.4083750
            f-g potential
              2
            2     11.0129130            -12.6234030
            2     11.0198980            -16.7643270
            -CD     0
            CD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     13.3551760            270.0394480
            2      7.3083780             38.8777660
            p-g potential
              4
            2     12.6597280             64.6074700
            2     12.2896390            129.2194450
            2      6.7861760             10.6225580
            2      6.4007430             21.2650460
            d-g potential
              4
            2     11.1617220             31.6639650
            2     11.2196150             47.4892160
            2      4.5377330              5.1862000
            2      4.3357270              7.5660630
            f-g potential
              2
            2     11.4789860            -12.6327850
            2     11.4870270            -16.7601710
            -IN     0
            IN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     15.3928220            281.1223500
            2      8.0558640             61.9014700
            p-g potential
              4
            2     13.9286720             67.4621540
            2     13.3472340            134.9492500
            2      7.6141320             14.7461400
            2      7.3183650             29.6392620
            d-g potential
              4
            2     14.0347150             35.4932540
            2     14.5116160             53.1787730
            2      5.5505500              9.1772810
            2      5.0594150             12.3924100
            f-g potential
              2
            2     12.5390560            -13.7280780
            2     12.5525610            -18.2068660
            -SN     0
            SN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     17.4204140            279.9886820
            2      7.6311550             62.3778100
            p-g potential
              4
            2     16.1310240             66.1625230
            2     15.6280770            132.1743960
            2      7.3256080             16.3394170
            2      6.9425190             32.4889590
            d-g potential
              4
            2     15.5149760             36.3874410
            2     15.1881600             54.5078410
            2      5.4560240              8.6968230
            2      5.3631050             12.8402080
            f-g potential
              2
            2     12.2823480            -12.5763330
            2     12.2721500            -16.5959440
            -SB     0
            SB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.3308650            281.0715810
            2      8.5565420             61.7166040
            p-g potential
              4
            2     14.4703370             67.4573800
            2     13.8161940            134.9335030
            2      8.4249240             14.7163440
            2      8.0927280             29.5185120
            d-g potential
              4
            2     14.8863310             35.4478150
            2     15.1463190             53.1434660
            2      5.9082670              9.1792230
            2      5.5943220             13.2402530
            f-g potential
              2
            2     14.4449780            -15.3668010
            2     14.4492950            -20.2961380
            -TE     0
            TE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.8144730            281.0458430
            2      8.7935260             61.6206560
            p-g potential
              4
            2     14.8778010             67.4494640
            2     14.2697310            134.9043040
            2      8.7244350             14.6895470
            2      8.2915150             29.4150630
            d-g potential
              4
            2     15.2050080             35.4320570
            2     15.2258480             53.1356870
            2      6.0717690              9.0698020
            2      5.8047600             13.1223040
            f-g potential
              2
            2     15.2061680            -15.7454500
            2     15.2017020            -20.7424480
            -I     0
            I-ECP     4     28
            g potential
              1
            2      1.00000000             0.00000000
            s-g potential
              3
            2     40.03337600            49.98964900
            2     17.30057600           281.00655600
            2      8.85172000            61.41673900
            p-g potential
              4
            2     15.72014100            67.41623900
            2     15.20822200           134.80769600
            2      8.29418600            14.56654800
            2      7.75394900            28.96842200
            d-g potential
              4
            2     13.81775100            35.53875600
            2     13.58780500            53.33975900
            2      6.94763000             9.71646600
            2      6.96009900            14.97750000
            f-g potential
              4
            2     18.52295000           -20.17661800
            2     18.25103500           -26.08807700
            2      7.55790100            -0.22043400
            2      7.59740400            -0.22164600
            -XE     0
            XE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              3
            2     40.0051840             49.9979620
            2     17.8122140            281.0133030
            2      9.3041500             61.5382550
            p-g potential
              4
            2     15.7017720             67.4391420
            2     15.2586080            134.8747110
            2      9.2921840             14.6633000
            2      8.5590030             29.3547300
            d-g potential
              6
            2     15.1856000             35.4369080
            2     14.2845000             53.1957720
            2      7.1218890              9.0462320
            2      6.9919630             13.2236810
            2      0.6239460              0.0848530
            2      0.6472840              0.0441550
            f-g potential
              4
            2     20.8815570            -23.0892950
            2     20.7834430            -30.0744750
            2      5.2533890             -0.2882270
            2      5.3611880             -0.3869240
            -HF     0
            HF-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.24885600           478.23740400
            4     10.72912700             0.38802400
            2      1.96485600            -1.07123200
            p-h potential
              6
            2      8.68346200           101.04681800
            2      7.91692000           212.19776100
            4      9.37924300             0.13264600
            4      8.24420900             0.45310800
            2      1.59668600            -0.40791400
            2      1.71028100            -0.56181700
            d-h potential
              6
            2      5.18955700            43.11546700
            2      5.25322900            65.93473200
            4      5.93787100             0.02591200
            4      5.71290600             0.03374100
            2      1.01485600            -0.28057900
            2      0.47371200            -0.08484900
            f-h potential
              2
            2      1.91260800             4.81180100
            2      1.88074000             6.41857400
            g-h potential
              2
            2      2.72418000            -4.63658500
            2      2.70895300            -5.76728800
            -TA     0
            TA-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.31806900           454.60064900
            4     10.54026700             2.83797500
            2      2.57472600            -0.81473600
            p-h potential
              6
            2      8.74334200            96.91078300
            2      7.91622300           195.85043200
            4      9.27573600             4.81252400
            4      8.10167500             6.33851200
            2      2.07712700            -0.45917300
            2      2.75037200            -0.64458600
            d-h potential
              6
            2      5.44731400            45.96997600
            2      5.21254500            69.63897200
            4      5.88435800             0.80293300
            4      5.64957900             0.42959500
            2      1.38818000            -0.30722700
            2      1.29439800            -0.46156000
            f-h potential
              2
            2      2.16127500             5.75777300
            2      2.12593900             7.67816700
            g-h potential
              2
            2      3.14592000            -5.68406600
            2      3.12794200            -7.06231300
            -W     0
            W-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     11.06379500           419.22759900
            2      8.21764100            41.19130700
            p-h potential
              6
            2      9.33818800           107.34811000
            2      8.43044800           214.69956800
            4      9.49002000             0.02544200
            4      9.48994700             0.05189500
            2      1.88299700            -0.11718400
            2      1.90697200             0.29668900
            d-h potential
              6
            2      6.20543300            58.88127900
            2      6.12215700            98.68355600
            4      6.27455600             0.01953700
            4      6.22637500             0.02195600
            2      1.96387500            -0.08857700
            2      1.88828700            -0.20972600
            f-h potential
              2
            2      2.30795300             6.23247200
            2      2.27060900             8.31134500
            g-h potential
              2
            2      3.58349100            -6.80294400
            2      3.56251500            -8.44323200
            -RE     0
            RE-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     12.16381400           421.97030000
            2      7.10759500            50.13443900
            p-h potential
              4
            2      9.68459700            88.48191000
            2      9.47621400           176.78722000
            2      7.66806600            10.43433800
            2      5.05515600            20.45874300
            d-h potential
              4
            2      6.50988800            43.16243100
            2      6.09121600            64.76775900
            2      4.16400600             5.34030100
            2      4.40737900             8.24333200
            f-h potential
              2
            2      2.56265800             7.24454300
            2      2.52154900             9.65926600
            g-h potential
              2
            2      4.03459900            -7.97494000
            2      4.00962800            -9.88273600
            -OS     0
            OS-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.00200100           424.39037600
            2      6.96276300            57.12250300
            p-h potential
              4
            2     10.49894100            88.27900300
            2      9.99252300           176.48606400
            2      6.58824800            11.71501200
            2      5.03716700            22.91500600
            d-h potential
              4
            2      7.08344100            44.77770800
            2      6.72117900            67.15364800
            2      3.79462600             5.55038700
            2      3.74812500             8.22010400
            f-h potential
              2
            2      2.82627600             8.32833200
            2      2.78119800            11.10310200
            g-h potential
              2
            2      4.49698100            -9.18134300
            2      4.46773800           -11.36160400
            -IR     0
            IR-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.83147400           426.95814900
            2      7.04791400            65.33881300
            p-h potential
              4
            2     11.10643300            88.07544200
            2     10.45655200           176.12477000
            2      6.37961400            12.68226000
            2      5.06472600            24.63594900
            d-h potential
              4
            2      7.54875400            46.43325800
            2      7.26530800            69.63807400
            2      3.80096900             6.15024800
            2      3.71828000             9.46356000
            f-h potential
              2
            2      3.09870600             9.48361000
            2      3.04946100            12.64274200
            g-h potential
              2
            2      4.96979000           -10.41069700
            2      4.93561400           -12.86319600
            -PT     0
            PT-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     14.60450000           429.64608700
            2      7.21828700            73.15688400
            p-h potential
              4
            2     11.57716200            88.02291700
            2     10.88384300           175.99819600
            2      6.42440300            13.68227400
            2      5.22419800            27.41465100
            d-h potential
              4
            2      7.69961000            43.55785200
            2      7.55080800            65.36910800
            2      3.96116400             7.01859600
            2      3.87277700            11.39173300
            f-h potential
              2
            2      3.37986900            10.71022000
            2      3.32625500            14.27812500
            g-h potential
              2
            2      5.45202000           -11.65174900
            2      5.41258500           -14.37552500
            -AU     0
            AU-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.5232180            426.6418670
            2      6.2643840             36.8006680
            p-h potential
              4
            2     11.4138670             87.0020910
            2     10.3292150            174.0043700
            2      5.7074240              8.8706100
            2      4.8281650             17.9024380
            d-h potential
              4
            2      7.4309630             49.8836550
            2      8.3219900             74.6845490
            2      4.6096420              6.4862270
            2      3.5115070              9.5468210
            f-h potential
              2
            2      3.0846390              8.7916400
            2      3.0247430             11.6584560
            g-h potential
              2
            2      3.9784420             -5.2343370
            2      4.0114910             -6.7381420
            -HG     0
            HG-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.4130710            275.7747970
            2      6.8979130             49.2678980
            p-h potential
              4
            2     11.3103200             80.5069840
            2     10.2107730            161.0348240
            2      5.9398040              9.0834160
            2      5.0197550             18.3677730
            d-h potential
              4
            2      8.4078950             51.1372560
            2      8.2140860             76.7074590
            2      4.0126120              6.5618210
            2      3.7953980              9.8180700
            f-h potential
              2
            2      3.2731060              9.4290010
            2      3.2083210             12.4948560
            g-h potential
              2
            2      4.4852960             -6.3384140
            2      4.5132000             -8.0998630
            -TL     0
            TL-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.1678050            281.2846630
            2      8.2949090             62.4342510
            p-h potential
              4
            2      7.1514920              4.6334080
            2      5.1728650              9.3417560
            2      9.8910720             72.2992530
            2      9.0033910            144.5580370
            d-h potential
              4
            2      7.1302180             35.9430390
            2      6.9269060             53.9095930
            2      5.4175700             10.3819390
            2      5.1386810             15.5838220
            f-h potential
              4
            2      5.6263990             15.8254880
            2      5.5489520             21.1040210
            2      2.8749460              2.9151270
            2      2.8214510              3.8969030
            g-h potential
              4
            2      6.6790570             -7.4945340
            2      6.7068350             -9.5405750
            2      7.2092840             -7.7979920
            2      7.0709640             -9.2595240
            -PB     0
            PB-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.2963030            281.2854990
            2      8.6326340             62.5202170
            p-h potential
              4
            2     10.2417900             72.2768970
            2      8.9241760            144.5910830
            2      6.5813420              4.7586930
            2      6.2554030              9.9406210
            d-h potential
              4
            2      7.7543360             35.8485070
            2      7.7202810             53.7243420
            2      4.9702640             10.1152560
            2      4.5637890             14.8337310
            f-h potential
              2
            2      3.8875120             12.2098920
            2      3.8119630             16.1902910
            g-h potential
              2
            2      5.6915770             -9.0966650
            2      5.7155670            -11.5319960
            -BI     0
            BI-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.0430900            283.2642270
            2      8.2216820             62.4719590
            p-h potential
              4
            2     10.4677770             72.0014990
            2      9.1189010            144.0022770
            2      6.7547910              5.0079450
            2      6.2525920              9.9915500
            d-h potential
              4
            2      8.0814740             36.3962590
            2      7.8905950             54.5976640
            2      4.9555560              9.9842940
            2      4.7045590             14.9814850
            f-h potential
              2
            2      4.2145460             13.7133830
            2      4.1334000             18.1943080
            g-h potential
              2
            2      6.2057090            -10.2474430
            2      6.2277820            -12.9557100
            -PO     0
            PO-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.2772270            283.2447060
            2      8.3995180             62.3964610
            p-h potential
              4
            2     10.6656820             71.9917160
            2      9.2837530            143.9718710
            2      6.8727490              4.9496150
            2      6.3261500              9.7404990
            d-h potential
              4
            2      8.2148660             36.3783830
            2      8.0086960             54.5627150
            2      5.0552270              9.8894990
            2      4.7825530             14.6938770
            f-h potential
              4
            2      5.0132700             17.4282950
            2      4.9846400             23.3803530
            2      1.3267600              0.1633920
            2      1.5287580              0.3245660
            g-h potential
              2
            2      6.7715260            -11.5632940
            2      6.7779250            -14.5097880
            -AT     0
            AT-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.2008320             49.9571580
            2     13.6123060            283.2103710
            2      8.5293400             62.2810520
            p-h potential
              4
            2     10.8540650             71.9823710
            2      9.4682290            143.9035320
            2      7.0311140              4.8717590
            2      6.1438580              8.9830590
            d-h potential
              4
            2      8.3135150             36.3632370
            2      7.9989650             54.5489700
            2      5.1799660              9.7762850
            2      4.9422260             14.2647550
            f-h potential
              4
            2      5.8121630             19.8701980
            2      5.7537150             26.4164520
            2      2.5134720              0.9949700
            2      2.5362610              1.4907010
            g-h potential
              4
            2      9.8957780            -22.2232030
            2      9.7373340            -26.7154760
            2      3.0133310             -0.3730440
            2      3.0977630             -0.4859460
            -RN     0
            RN-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.1512420             49.9655510
            2     14.5212410            283.0700000
            2      8.0520380             62.0028700
            p-h potential
              4
            2     11.0099420             71.9691190
            2      9.6176250            143.8605590
            2      7.3360080              4.7147610
            2      6.4062530              9.0130650
            d-h potential
              4
            2      8.3692200             36.3683650
            2      8.1169750             54.5517610
            2      5.3536560              9.6344870
            2      5.0972120             14.3879020
            f-h potential
              4
            2      6.3485710             21.7972900
            2      6.2959490             28.9468050
            2      2.8821180              1.4473650
            2      2.9080480              2.1779640
            g-h potential
              4
            2     11.0152050            -25.2280950
            2     10.9098530            -30.5661210
            2      3.4827610             -0.5748000
            2      3.6004180             -0.7795380
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/Tuned_LCPBE/Gau-196986.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/Tuned_LCPBE/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=    196998.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                16-Aug-2021 
 ******************************************
 %NoSave
 %NProc=8
 Will use up to    8 processors via shared memory.
 %Mem=42GB
 %chk=11_L-cysteine_conformer04_STD_LCPBE_augccpVDZ
 ----------------------------------------------------------------------
 #P LC-PBEPBE/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=200,Tight) 
 Polar=ROA Guess=Read Geom=Check CPHF=RdFreq IOp(1/33=1,3/107=033600000
 0,3/108=0336000000,3/119=1000000000,3/120=1000000000,3/130=-1,3/131=-1
 )
 ----------------------------------------------------------------------
 1/29=2,33=1,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=1001009,75=-5,107=336000000,108=336000000,116=-2,119=1000000000,120=1000000000,130=-1,131=-1/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=200,32=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Mon Aug 16 21:17:41 2021, MaxMem=  5637144576 cpu:               0.8 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 ONIOM results not found on unit 2.
 -----------------
 ROA calculations.
 -----------------
 TstMul:  ICh=     0
 TstMul:  Mul=     1
 TstMul:  ICh=     0
 TstMul:  Mul=     1
 Structure from the checkpoint file:  "11_L-cysteine_conformer04_STD_LCPBE_augccpVDZ.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -0.758678000000     -0.589468000000     -0.423124000000
  S                                                -2.509414000000     -0.170412000000     -0.127352000000
  C                                                 0.230755000000      0.153880000000      0.481215000000
  N                                                 0.111160000000      1.599705000000      0.307949000000
  C                                                 1.641223000000     -0.310717000000      0.078875000000
  O                                                 2.078876000000     -1.387971000000      0.375233000000
  O                                                 2.308644000000      0.576119000000     -0.667920000000
  H                                                 0.075206000000     -0.177318000000      1.512130000000
  H                                                -0.583618000000     -0.319599000000     -1.466171000000
  H                                                -0.606490000000     -1.660802000000     -0.322380000000
  H                                                 1.722486000000      1.364748000000     -0.723967000000
  H                                                -0.858059000000      1.853431000000      0.144847000000
  H                                                 0.421765000000      2.097683000000      1.133359000000
  H                                                -2.578746000000     -0.656838000000      1.123866000000
 Recover connectivity data from disk.
 After GenITR:
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 No MM parameters found.
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Mon Aug 16 21:17:41 2021, MaxMem=  5637144576 cpu:               0.9 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.758678   -0.589468   -0.423124
      2         16           0       -2.509414   -0.170412   -0.127352
      3          6           0        0.230755    0.153880    0.481215
      4          7           0        0.111160    1.599705    0.307949
      5          6           0        1.641223   -0.310717    0.078875
      6          8           0        2.078876   -1.387971    0.375233
      7          8           0        2.308644    0.576119   -0.667920
      8          1           0        0.075206   -0.177318    1.512130
      9          1           0       -0.583618   -0.319599   -1.466171
     10          1           0       -0.606490   -1.660802   -0.322380
     11          1           0        1.722486    1.364748   -0.723967
     12          1           0       -0.858059    1.853431    0.144847
     13          1           0        0.421765    2.097683    1.133359
     14          1           0       -2.578746   -0.656838    1.123866
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.824326   0.000000
     3  C    1.532766   2.825605   0.000000
     4  N    2.466488   3.192211   1.461073   0.000000
     5  C    2.467637   4.158125   1.538554   2.458308   0.000000
     6  O    3.053964   4.773620   2.409167   3.578078   1.199935
     7  O    3.290438   4.905426   2.411725   2.613233   1.337771
     8  H    2.147193   3.060753   1.093926   2.146894   2.127069
     9  H    1.091523   2.350188   2.163261   2.704431   2.708720
    10  H    1.086769   2.424957   2.154023   3.397535   2.652536
    11  H    3.172640   4.541106   2.268023   1.927804   1.859662
    12  H    2.510025   2.626215   2.046249   1.015069   3.306705
    13  H    3.322178   3.914774   2.059162   1.012798   2.898173
    14  H    2.389637   1.344233   2.993920   3.604622   4.361186
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.235757   0.000000
     8  H    2.602481   3.210690   0.000000
     9  H    3.408968   3.131245   3.053616   0.000000
    10  H    2.787883   3.690694   2.455781   1.762840   0.000000
    11  H    2.985417   0.984204   3.176732   2.950594   3.839187
    12  H    4.380109   3.510003   2.619998   2.718962   3.554071
    13  H    3.933263   3.019946   2.332209   3.689391   4.159651
    14  H    4.773725   5.349510   2.724729   3.286724   2.643741
                   11         12         13         14
    11  H    0.000000
    12  H    2.766381   0.000000
    13  H    2.383008   1.635471   0.000000
    14  H    5.099205   3.196982   4.073149   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.758678   -0.589468   -0.423124
      2         16           0       -2.509414   -0.170412   -0.127352
      3          6           0        0.230755    0.153880    0.481215
      4          7           0        0.111160    1.599705    0.307949
      5          6           0        1.641223   -0.310717    0.078875
      6          8           0        2.078876   -1.387971    0.375233
      7          8           0        2.308644    0.576119   -0.667920
      8          1           0        0.075206   -0.177318    1.512130
      9          1           0       -0.583618   -0.319599   -1.466171
     10          1           0       -0.606490   -1.660802   -0.322380
     11          1           0        1.722486    1.364748   -0.723967
     12          1           0       -0.858059    1.853431    0.144847
     13          1           0        0.421765    2.097683    1.133359
     14          1           0       -2.578746   -0.656838    1.123866
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3792587           1.1726503           1.0134658
 Leave Link  202 at Mon Aug 16 21:17:42 2021, MaxMem=  5637144576 cpu:               0.1 elap:               0.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 4 1.00
     Exponent=  1.3010000000D+01 Coefficients=  1.9685000000D-02
     Exponent=  1.9620000000D+00 Coefficients=  1.3797700000D-01
     Exponent=  4.4460000000D-01 Coefficients=  4.7814800000D-01
     Exponent=  1.2200000000D-01 Coefficients=  5.0124000000D-01
 S 1 1.00
     Exponent=  1.2200000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.9740000000D-02 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  7.2700000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.4100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients=  6.9200000000D-04
     Exponent=  1.0000000000D+03 Coefficients=  5.3290000000D-03
     Exponent=  2.2800000000D+02 Coefficients=  2.7077000000D-02
     Exponent=  6.4710000000D+01 Coefficients=  1.0171800000D-01
     Exponent=  2.1060000000D+01 Coefficients=  2.7474000000D-01
     Exponent=  7.4950000000D+00 Coefficients=  4.4856400000D-01
     Exponent=  2.7970000000D+00 Coefficients=  2.8507400000D-01
     Exponent=  5.2150000000D-01 Coefficients=  1.5204000000D-02
     Exponent=  1.5960000000D-01 Coefficients= -3.1910000000D-03
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients= -1.4600000000D-04
     Exponent=  1.0000000000D+03 Coefficients= -1.1540000000D-03
     Exponent=  2.2800000000D+02 Coefficients= -5.7250000000D-03
     Exponent=  6.4710000000D+01 Coefficients= -2.3312000000D-02
     Exponent=  2.1060000000D+01 Coefficients= -6.3955000000D-02
     Exponent=  7.4950000000D+00 Coefficients= -1.4998100000D-01
     Exponent=  2.7970000000D+00 Coefficients= -1.2726200000D-01
     Exponent=  5.2150000000D-01 Coefficients=  5.4452900000D-01
     Exponent=  1.5960000000D-01 Coefficients=  5.8049600000D-01
 S 1 1.00
     Exponent=  1.5960000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.6900000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  9.4390000000D+00 Coefficients=  3.8109000000D-02
     Exponent=  2.0020000000D+00 Coefficients=  2.0948000000D-01
     Exponent=  5.4560000000D-01 Coefficients=  5.0855700000D-01
     Exponent=  1.5170000000D-01 Coefficients=  4.6884200000D-01
 P 1 1.00
     Exponent=  1.5170000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.0410000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients=  7.0000000000D-04
     Exponent=  1.3570000000D+03 Coefficients=  5.3890000000D-03
     Exponent=  3.0930000000D+02 Coefficients=  2.7406000000D-02
     Exponent=  8.7730000000D+01 Coefficients=  1.0320700000D-01
     Exponent=  2.8560000000D+01 Coefficients=  2.7872300000D-01
     Exponent=  1.0210000000D+01 Coefficients=  4.4854000000D-01
     Exponent=  3.8380000000D+00 Coefficients=  2.7823800000D-01
     Exponent=  7.4660000000D-01 Coefficients=  1.5440000000D-02
     Exponent=  2.2480000000D-01 Coefficients= -2.8640000000D-03
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients= -1.5300000000D-04
     Exponent=  1.3570000000D+03 Coefficients= -1.2080000000D-03
     Exponent=  3.0930000000D+02 Coefficients= -5.9920000000D-03
     Exponent=  8.7730000000D+01 Coefficients= -2.4544000000D-02
     Exponent=  2.8560000000D+01 Coefficients= -6.7459000000D-02
     Exponent=  1.0210000000D+01 Coefficients= -1.5807800000D-01
     Exponent=  3.8380000000D+00 Coefficients= -1.2183100000D-01
     Exponent=  7.4660000000D-01 Coefficients=  5.4900300000D-01
     Exponent=  2.2480000000D-01 Coefficients=  5.7881500000D-01
 S 1 1.00
     Exponent=  2.2480000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.1240000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.3550000000D+01 Coefficients=  3.9919000000D-02
     Exponent=  2.9170000000D+00 Coefficients=  2.1716900000D-01
     Exponent=  7.9730000000D-01 Coefficients=  5.1031900000D-01
     Exponent=  2.1850000000D-01 Coefficients=  4.6221400000D-01
 P 1 1.00
     Exponent=  2.1850000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  5.6110000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.1700000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  2.3000000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients=  7.1000000000D-04
     Exponent=  1.7590000000D+03 Coefficients=  5.4700000000D-03
     Exponent=  4.0080000000D+02 Coefficients=  2.7837000000D-02
     Exponent=  1.1370000000D+02 Coefficients=  1.0480000000D-01
     Exponent=  3.7030000000D+01 Coefficients=  2.8306200000D-01
     Exponent=  1.3270000000D+01 Coefficients=  4.4871900000D-01
     Exponent=  5.0250000000D+00 Coefficients=  2.7095200000D-01
     Exponent=  1.0130000000D+00 Coefficients=  1.5458000000D-02
     Exponent=  3.0230000000D-01 Coefficients= -2.5850000000D-03
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients= -1.6000000000D-04
     Exponent=  1.7590000000D+03 Coefficients= -1.2630000000D-03
     Exponent=  4.0080000000D+02 Coefficients= -6.2670000000D-03
     Exponent=  1.1370000000D+02 Coefficients= -2.5716000000D-02
     Exponent=  3.7030000000D+01 Coefficients= -7.0924000000D-02
     Exponent=  1.3270000000D+01 Coefficients= -1.6541100000D-01
     Exponent=  5.0250000000D+00 Coefficients= -1.1695500000D-01
     Exponent=  1.0130000000D+00 Coefficients=  5.5736800000D-01
     Exponent=  3.0230000000D-01 Coefficients=  5.7275900000D-01
 S 1 1.00
     Exponent=  3.0230000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.8960000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.7700000000D+01 Coefficients=  4.3018000000D-02
     Exponent=  3.8540000000D+00 Coefficients=  2.2891300000D-01
     Exponent=  1.0460000000D+00 Coefficients=  5.0872800000D-01
     Exponent=  2.7530000000D-01 Coefficients=  4.6053100000D-01
 P 1 1.00
     Exponent=  2.7530000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.8560000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1850000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  3.3200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  2.4763500000D-04
     Exponent=  1.6610000000D+04 Coefficients=  1.9202600000D-03
     Exponent=  3.7810000000D+03 Coefficients=  9.9619200000D-03
     Exponent=  1.0710000000D+03 Coefficients=  4.0297500000D-02
     Exponent=  3.4980000000D+02 Coefficients=  1.2860400000D-01
     Exponent=  1.2630000000D+02 Coefficients=  3.0348000000D-01
     Exponent=  4.9260000000D+01 Coefficients=  4.2143200000D-01
     Exponent=  2.0160000000D+01 Coefficients=  2.3078100000D-01
     Exponent=  5.7200000000D+00 Coefficients=  1.7897100000D-02
     Exponent=  2.1820000000D+00 Coefficients= -2.9751600000D-03
     Exponent=  4.3270000000D-01 Coefficients=  8.4952200000D-04
     Exponent=  1.5700000000D-01 Coefficients= -3.6793600000D-04
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients= -6.8703900000D-05
     Exponent=  1.6610000000D+04 Coefficients= -5.2768100000D-04
     Exponent=  3.7810000000D+03 Coefficients= -2.7967100000D-03
     Exponent=  1.0710000000D+03 Coefficients= -1.1265100000D-02
     Exponent=  3.4980000000D+02 Coefficients= -3.8883400000D-02
     Exponent=  1.2630000000D+02 Coefficients= -9.9502500000D-02
     Exponent=  4.9260000000D+01 Coefficients= -1.9974000000D-01
     Exponent=  2.0160000000D+01 Coefficients= -1.2336000000D-01
     Exponent=  5.7200000000D+00 Coefficients=  5.1319400000D-01
     Exponent=  2.1820000000D+00 Coefficients=  6.0712000000D-01
     Exponent=  4.3270000000D-01 Coefficients=  3.9675300000D-02
     Exponent=  1.5700000000D-01 Coefficients= -9.4686400000D-03
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  1.9907700000D-05
     Exponent=  1.6610000000D+04 Coefficients=  1.5348300000D-04
     Exponent=  3.7810000000D+03 Coefficients=  8.0950300000D-04
     Exponent=  1.0710000000D+03 Coefficients=  3.2897400000D-03
     Exponent=  3.4980000000D+02 Coefficients=  1.1296700000D-02
     Exponent=  1.2630000000D+02 Coefficients=  2.9638500000D-02
     Exponent=  4.9260000000D+01 Coefficients=  5.9985100000D-02
     Exponent=  2.0160000000D+01 Coefficients=  4.1324800000D-02
     Exponent=  5.7200000000D+00 Coefficients= -2.0747400000D-01
     Exponent=  2.1820000000D+00 Coefficients= -3.9288900000D-01
     Exponent=  4.3270000000D-01 Coefficients=  6.3284000000D-01
     Exponent=  1.5700000000D-01 Coefficients=  5.5692400000D-01
 S 1 1.00
     Exponent=  1.5700000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  5.0700000000D-02 Coefficients=  1.0000000000D+00
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients=  4.4754100000D-03
     Exponent=  9.4190000000D+01 Coefficients=  3.4170800000D-02
     Exponent=  2.9750000000D+01 Coefficients=  1.4425000000D-01
     Exponent=  1.0770000000D+01 Coefficients=  3.5392800000D-01
     Exponent=  4.1190000000D+00 Coefficients=  4.5908500000D-01
     Exponent=  1.6250000000D+00 Coefficients=  2.0638300000D-01
     Exponent=  4.7260000000D-01 Coefficients=  1.0214100000D-02
     Exponent=  1.4070000000D-01 Coefficients= -6.0312200000D-05
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients= -1.1625100000D-03
     Exponent=  9.4190000000D+01 Coefficients= -8.6566400000D-03
     Exponent=  2.9750000000D+01 Coefficients= -3.9088600000D-02
     Exponent=  1.0770000000D+01 Coefficients= -9.3462500000D-02
     Exponent=  4.1190000000D+00 Coefficients= -1.4799400000D-01
     Exponent=  1.6250000000D+00 Coefficients=  3.0190400000D-02
     Exponent=  4.7260000000D-01 Coefficients=  5.6157300000D-01
     Exponent=  1.4070000000D-01 Coefficients=  5.3477600000D-01
 P 1 1.00
     Exponent=  1.4070000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  3.9900000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  4.7900000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  33 primitive shells out of 282 were deleted.
 There are   242 symmetry adapted cartesian basis functions of A   symmetry.
 There are   228 symmetry adapted basis functions of A   symmetry.
   228 basis functions,   447 primitive gaussians,   242 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       376.0605128178 Hartrees.
 IExCor=11009 DFT=T Ex=LC-PBE+HF Corr=PBE ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 HFx  wShort=  0.000000 wLong=  0.336000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 DFx  wShort=  0.000000 wLong=  0.336000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Mon Aug 16 21:17:43 2021, MaxMem=  5637144576 cpu:              12.2 elap:               1.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   228 RedAO= T EigKep=  1.44D-05  NBF=   228
 NBsUse=   228 1.00D-06 EigRej= -1.00D+00 NBFU=   228
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   242   242   242   242   242 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Mon Aug 16 21:17:44 2021, MaxMem=  5637144576 cpu:               1.7 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Mon Aug 16 21:17:44 2021, MaxMem=  5637144576 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer04_STD_LCPBE_augccpVDZ.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Aug 16 21:17:44 2021, MaxMem=  5637144576 cpu:               1.9 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5637144576 LenX=  5637023126 LenY=  5636964121
 Requested convergence on RMS density matrix=1.00D-08 within 200 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -720.709044329411    
 DIIS: error= 5.38D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -720.709044329411     IErMin= 1 ErrMin= 5.38D-03
 ErrMax= 5.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.38D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.434 Goal=   None    Shift=    0.000
 GapD=    0.434 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.16D-03 MaxDP=2.37D-01              OVMax= 1.73D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.14D-03    CP:  9.84D-01
 E= -720.718019035783     Delta-E=       -0.008974706372 Rises=F Damp=F
 DIIS: error= 1.55D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -720.718019035783     IErMin= 2 ErrMin= 1.55D-03
 ErrMax= 1.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02
 Coeff-Com:  0.133D+00 0.867D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.131D+00 0.869D+00
 Gap=     0.395 Goal=   None    Shift=    0.000
 RMSDP=9.73D-04 MaxDP=4.03D-02 DE=-8.97D-03 OVMax= 9.97D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.33D-04    CP:  9.83D-01  1.10D+00
 E= -720.718419476295     Delta-E=       -0.000400440511 Rises=F Damp=F
 DIIS: error= 1.32D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -720.718419476295     IErMin= 3 ErrMin= 1.32D-03
 ErrMax= 1.32D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.39D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02
 Coeff-Com: -0.372D-01 0.479D+00 0.559D+00
 Coeff-En:   0.000D+00 0.382D+00 0.618D+00
 Coeff:     -0.367D-01 0.477D+00 0.559D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=3.55D-04 MaxDP=1.24D-02 DE=-4.00D-04 OVMax= 5.62D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.26D-04    CP:  9.83D-01  1.14D+00  1.00D+00
 E= -720.719206623671     Delta-E=       -0.000787147376 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -720.719206623671     IErMin= 4 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.13D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.145D-01 0.873D-01 0.148D+00 0.779D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.144D-01 0.872D-01 0.148D+00 0.779D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=9.23D-05 MaxDP=4.32D-03 DE=-7.87D-04 OVMax= 1.48D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.18D-05    CP:  9.82D-01  1.15D+00  1.09D+00  1.08D+00
 E= -720.719220880605     Delta-E=       -0.000014256934 Rises=F Damp=F
 DIIS: error= 8.18D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -720.719220880605     IErMin= 5 ErrMin= 8.18D-05
 ErrMax= 8.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-06 BMatP= 1.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.391D-03-0.535D-01-0.382D-01 0.419D+00 0.672D+00
 Coeff:      0.391D-03-0.535D-01-0.382D-01 0.419D+00 0.672D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=4.60D-05 MaxDP=2.05D-03 DE=-1.43D-05 OVMax= 7.85D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.68D-05    CP:  9.81D-01  1.15D+00  1.13D+00  1.15D+00  1.25D+00
 E= -720.719227103399     Delta-E=       -0.000006222794 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -720.719227103399     IErMin= 6 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 7.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-02-0.276D-01-0.278D-01 0.932D-01 0.259D+00 0.702D+00
 Coeff:      0.150D-02-0.276D-01-0.278D-01 0.932D-01 0.259D+00 0.702D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=7.18D-04 DE=-6.22D-06 OVMax= 2.14D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.84D-06    CP:  9.81D-01  1.15D+00  1.13D+00  1.16D+00  1.37D+00
                    CP:  1.22D+00
 E= -720.719227541931     Delta-E=       -0.000000438531 Rises=F Damp=F
 DIIS: error= 5.48D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -720.719227541931     IErMin= 7 ErrMin= 5.48D-06
 ErrMax= 5.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 3.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-03 0.334D-03-0.170D-02-0.334D-01-0.262D-01 0.173D+00
 Coeff-Com:  0.888D+00
 Coeff:      0.307D-03 0.334D-03-0.170D-02-0.334D-01-0.262D-01 0.173D+00
 Coeff:      0.888D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=5.45D-06 MaxDP=2.67D-04 DE=-4.39D-07 OVMax= 9.50D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.91D-06    CP:  9.81D-01  1.15D+00  1.13D+00  1.16D+00  1.42D+00
                    CP:  1.32D+00  1.20D+00
 E= -720.719227593724     Delta-E=       -0.000000051793 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -720.719227593724     IErMin= 8 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 2.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-04 0.269D-02 0.204D-02-0.206D-01-0.334D-01-0.458D-02
 Coeff-Com:  0.310D+00 0.744D+00
 Coeff:     -0.295D-04 0.269D-02 0.204D-02-0.206D-01-0.334D-01-0.458D-02
 Coeff:      0.310D+00 0.744D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=8.01D-05 DE=-5.18D-08 OVMax= 2.57D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.37D-07    CP:  9.81D-01  1.15D+00  1.13D+00  1.16D+00  1.43D+00
                    CP:  1.35D+00  1.29D+00  1.27D+00
 E= -720.719227599457     Delta-E=       -0.000000005733 Rises=F Damp=F
 DIIS: error= 5.81D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -720.719227599457     IErMin= 9 ErrMin= 5.81D-07
 ErrMax= 5.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 4.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.435D-04 0.719D-03 0.797D-03-0.208D-02-0.635D-02-0.229D-01
 Coeff-Com: -0.241D-01 0.204D+00 0.850D+00
 Coeff:     -0.435D-04 0.719D-03 0.797D-03-0.208D-02-0.635D-02-0.229D-01
 Coeff:     -0.241D-01 0.204D+00 0.850D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=6.98D-07 MaxDP=3.37D-05 DE=-5.73D-09 OVMax= 1.19D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  9.81D-01  1.15D+00  1.13D+00  1.16D+00  1.43D+00
                    CP:  1.35D+00  1.33D+00  1.44D+00  1.19D+00
 E= -720.719227600077     Delta-E=       -0.000000000620 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -720.719227600077     IErMin=10 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 3.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.585D-05-0.112D-03-0.285D-04 0.151D-02 0.200D-02-0.380D-02
 Coeff-Com: -0.304D-01-0.286D-01 0.154D+00 0.906D+00
 Coeff:     -0.585D-05-0.112D-03-0.285D-04 0.151D-02 0.200D-02-0.380D-02
 Coeff:     -0.304D-01-0.286D-01 0.154D+00 0.906D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=1.84D-07 MaxDP=7.85D-06 DE=-6.20D-10 OVMax= 3.21D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.68D-08    CP:  9.81D-01  1.15D+00  1.13D+00  1.16D+00  1.43D+00
                    CP:  1.35D+00  1.34D+00  1.48D+00  1.28D+00  1.23D+00
 E= -720.719227600153     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 4.72D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -720.719227600153     IErMin=11 ErrMin= 4.72D-08
 ErrMax= 4.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 2.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-05-0.878D-04-0.794D-04 0.522D-03 0.100D-02 0.101D-02
 Coeff-Com: -0.446D-02-0.242D-01-0.405D-01 0.197D+00 0.869D+00
 Coeff:      0.299D-05-0.878D-04-0.794D-04 0.522D-03 0.100D-02 0.101D-02
 Coeff:     -0.446D-02-0.242D-01-0.405D-01 0.197D+00 0.869D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=4.90D-08 MaxDP=1.86D-06 DE=-7.59D-11 OVMax= 1.04D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.38D-08    CP:  9.81D-01  1.15D+00  1.13D+00  1.16D+00  1.43D+00
                    CP:  1.35D+00  1.34D+00  1.48D+00  1.31D+00  1.33D+00
                    CP:  1.11D+00
 E= -720.719227600159     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.97D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -720.719227600159     IErMin=12 ErrMin= 1.97D-08
 ErrMax= 1.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 2.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05-0.111D-04-0.171D-04-0.143D-04 0.582D-04 0.535D-03
 Coeff-Com:  0.165D-02-0.267D-02-0.239D-01-0.389D-01 0.216D+00 0.847D+00
 Coeff:      0.112D-05-0.111D-04-0.171D-04-0.143D-04 0.582D-04 0.535D-03
 Coeff:      0.165D-02-0.267D-02-0.239D-01-0.389D-01 0.216D+00 0.847D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=9.45D-07 DE=-5.46D-12 OVMax= 3.72D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.72D-09    CP:  9.81D-01  1.15D+00  1.13D+00  1.16D+00  1.43D+00
                    CP:  1.35D+00  1.34D+00  1.48D+00  1.31D+00  1.34D+00
                    CP:  1.19D+00  1.12D+00
 E= -720.719227600150     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 7.22D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -720.719227600159     IErMin=13 ErrMin= 7.22D-09
 ErrMax= 7.22D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-14 BMatP= 2.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-06 0.935D-05 0.641D-05-0.743D-04-0.119D-03-0.604D-06
 Coeff-Com:  0.994D-03 0.284D-02-0.665D-03-0.387D-01-0.598D-01 0.216D+00
 Coeff-Com:  0.879D+00
 Coeff:     -0.102D-06 0.935D-05 0.641D-05-0.743D-04-0.119D-03-0.604D-06
 Coeff:      0.994D-03 0.284D-02-0.665D-03-0.387D-01-0.598D-01 0.216D+00
 Coeff:      0.879D+00
 Gap=     0.389 Goal=   None    Shift=    0.000
 RMSDP=5.36D-09 MaxDP=3.88D-07 DE= 8.41D-12 OVMax= 1.76D-07

 SCF Done:  E(RLC-PBE+HF-PBE) =  -720.719227600     A.U. after   13 cycles
            NFock= 13  Conv=0.54D-08     -V/T= 2.0035
 KE= 7.182279673588D+02 PE=-2.454859046513D+03 EE= 6.398513387358D+02
 Leave Link  502 at Mon Aug 16 21:18:47 2021, MaxMem=  5637144576 cpu:             502.3 elap:              63.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   228
 NBasis=   228 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    228 NOA=    32 NOB=    32 NVA=   196 NVB=   196

 **** Warning!!: The largest alpha MO coefficient is  0.55369683D+02

 Leave Link  801 at Mon Aug 16 21:18:47 2021, MaxMem=  5637144576 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4313 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5637144576 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.05D-13 8.33D-09 XBig12= 1.00D+00 1.79D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.05D-13 8.33D-09 XBig12= 1.79D-01 7.96D-02.
     11 vectors produced by pass  2 Test12= 1.05D-13 8.33D-09 XBig12= 3.10D-02 2.75D-02.
     11 vectors produced by pass  3 Test12= 1.05D-13 8.33D-09 XBig12= 2.65D-03 1.11D-02.
     11 vectors produced by pass  4 Test12= 1.05D-13 8.33D-09 XBig12= 1.16D-04 1.80D-03.
     11 vectors produced by pass  5 Test12= 1.05D-13 8.33D-09 XBig12= 4.09D-06 2.39D-04.
     11 vectors produced by pass  6 Test12= 1.05D-13 8.33D-09 XBig12= 1.35D-07 3.86D-05.
     11 vectors produced by pass  7 Test12= 1.05D-13 8.33D-09 XBig12= 3.02D-09 6.43D-06.
     11 vectors produced by pass  8 Test12= 1.05D-13 8.33D-09 XBig12= 6.06D-11 1.14D-06.
     11 vectors produced by pass  9 Test12= 1.05D-13 8.33D-09 XBig12= 1.05D-12 1.56D-07.
      4 vectors produced by pass 10 Test12= 1.05D-13 8.33D-09 XBig12= 1.52D-14 1.38D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.26D-14
 Solved reduced A of dimension   114 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.907975D+02
      2 -0.828389D+00  0.752300D+02
      3 -0.253388D+01 -0.237739D+01  0.638958D+02
 Isotropic polarizability for W=    0.088559       76.64 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.928553D+02 -0.177690D+02 -0.154553D+02
      2   0.533876D+02  0.133017D+02  0.500117D+01
      3   0.394677D+02  0.446728D+01  0.104541D+02
      4  -0.207364D+02 -0.103399D+02 -0.177253D+02
      5  -0.604982D+01 -0.186318D+02 -0.441799D+02
      6  -0.445450D+01  0.122647D+02  0.211301D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.391850D+01  0.125914D+01 -0.131159D+01
      2   0.121496D+00 -0.834835D+01 -0.282742D+02
      3   0.837192D+01  0.142906D+02  0.640078D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.906497D+00  0.726351D+01  0.235427D+01
      2  -0.940550D+01 -0.132708D+02 -0.836475D+02
      3  -0.296737D+01  0.637275D+02  0.141773D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.120041D+01 -0.612908D+00 -0.184172D+01
      2  -0.612908D+00  0.184193D+01  0.100589D+01
      3  -0.184172D+01  0.100589D+01  0.132940D+01
 OR G Eigenvalues:    -2.1712     0.8738     3.2683  Iso=    -0.6570
 Eigenvectors:
   (1)   0.887167   0.019939   0.461018
   (2)   0.279789   0.771230  -0.571771
   (3)  -0.366951   0.636244   0.678631
 w=    0.088559 a.u., Optical Rotation Beta=     -0.6570 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -274.97 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   26106 ScalPx= 9.53D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 3.97D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.74D-14 2.78D-09 XBig12= 1.00D+00 3.15D-01.
     30 vectors produced by pass  1 Test12= 1.74D-14 2.78D-09 XBig12= 2.50D-02 2.84D-02.
     30 vectors produced by pass  2 Test12= 1.74D-14 2.78D-09 XBig12= 5.97D-04 2.99D-03.
     30 vectors produced by pass  3 Test12= 1.74D-14 2.78D-09 XBig12= 7.73D-06 3.45D-04.
     30 vectors produced by pass  4 Test12= 1.74D-14 2.78D-09 XBig12= 1.20D-07 5.42D-05.
     30 vectors produced by pass  5 Test12= 1.74D-14 2.78D-09 XBig12= 1.67D-09 6.47D-06.
     30 vectors produced by pass  6 Test12= 1.74D-14 2.78D-09 XBig12= 1.53D-11 5.06D-07.
     30 vectors produced by pass  7 Test12= 1.74D-14 2.78D-09 XBig12= 1.10D-13 3.29D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.55D-15
 Solved reduced A of dimension   240 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 2.81D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 2.81D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 2.88D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.907975D+02 -0.828389D+00 -0.253388D+01
      2  -0.828389D+00  0.752300D+02 -0.237739D+01
      3  -0.253388D+01 -0.237739D+01  0.638958D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.391850D+01  0.125914D+01 -0.131159D+01
      2   0.121496D+00 -0.834835D+01 -0.282742D+02
      3   0.837192D+01  0.142906D+02  0.640078D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.928553D+02 -0.177690D+02 -0.154553D+02
      2   0.533876D+02  0.133017D+02  0.500117D+01
      3   0.394677D+02  0.446728D+01  0.104541D+02
      4  -0.207364D+02 -0.103399D+02 -0.177253D+02
      5  -0.604982D+01 -0.186318D+02 -0.441799D+02
      6  -0.445450D+01  0.122647D+02  0.211301D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.962142D+01 -0.204331D+01 -0.116809D+01 -0.449312D+01 -0.203926D+01
      2  -0.204331D+01  0.669421D-01  0.209268D+00 -0.203926D+01  0.377228D+01
      3  -0.116809D+01  0.209268D+00 -0.476333D+00 -0.517906D+00 -0.429648D-01
                 6             7             8             9            10 
      1  -0.517906D+00 -0.379417D+01 -0.224477D+00 -0.137604D+01 -0.164963D+02
      2  -0.429648D-01 -0.224477D+00 -0.109082D+01 -0.979965D+00  0.188766D+01
      3  -0.152283D+01 -0.137604D+01 -0.979965D+00  0.467518D+01 -0.415113D+00
                11            12            13            14            15 
      1   0.188766D+01 -0.415113D+00  0.419843D+01 -0.301206D+01  0.460223D-01
      2  -0.243877D+01 -0.443086D+00 -0.301206D+01  0.525023D+00 -0.868534D+00
      3  -0.443086D+00 -0.106909D+01  0.460223D-01 -0.868534D+00  0.285384D+01
                16            17            18            19            20 
      1  -0.124242D+01 -0.305939D+00 -0.235028D+01 -0.153965D+01  0.130114D+01
      2  -0.305939D+00 -0.174266D+01  0.239395D+01  0.130114D+01  0.651921D+00
      3  -0.235028D+01  0.239395D+01 -0.702594D+01  0.108749D+01 -0.233452D+00
                21            22            23            24            25 
      1   0.108749D+01  0.460613D+01  0.569507D+00  0.387554D+00  0.436475D+01
      2  -0.233452D+00  0.569507D+00 -0.166029D+01 -0.642819D+00 -0.200858D+00
      3   0.842631D+00  0.387554D+00 -0.642819D+00  0.200226D+01  0.137799D+01
                26            27            28            29            30 
      1  -0.200858D+00  0.137799D+01  0.510956D+01  0.414470D+00 -0.293319D+00
      2  -0.330531D+00  0.284655D+01  0.414470D+00  0.115047D+01  0.139661D+00
      3   0.284655D+01 -0.486799D+01 -0.293319D+00  0.139661D+00 -0.128656D+01
                31            32            33            34            35 
      1  -0.123868D+01  0.147776D+00 -0.669893D+00 -0.559096D+00 -0.669373D+00
      2   0.147776D+00  0.275208D+01 -0.116973D+01 -0.669373D+00 -0.271917D+01
      3  -0.669893D+00 -0.116973D+01 -0.168116D+01 -0.145130D+01 -0.189186D+01
                36            37            38            39            40 
      1  -0.145130D+01  0.212177D+01 -0.173414D+00 -0.738787D+00  0.132160D+01
      2  -0.189186D+01 -0.173414D+00 -0.146167D+01  0.143515D+01 -0.302424D+01
      3  -0.199715D+01 -0.738787D+00  0.143515D+01 -0.170959D-01  0.122923D+01
                41            42            43            44            45 
      1  -0.302424D+01  0.122923D+01 -0.106509D+01  0.183931D+01 -0.445919D+00
      2   0.461486D+01 -0.888577D+00  0.183931D+01 -0.112202D+01 -0.441087D+00
      3  -0.888577D+00  0.165588D+00 -0.445919D+00 -0.441087D+00  0.582766D+00
                46            47            48            49            50 
      1   0.447713D+01 -0.397831D+01  0.138700D+01 -0.560752D+01  0.409081D+01
      2  -0.397831D+01  0.302072D+01 -0.107138D+01  0.409081D+01 -0.109358D+02
      3   0.138700D+01 -0.107138D+01  0.941605D+00 -0.599371D+00  0.185859D+01
                51            52            53            54            55 
      1  -0.599371D+00  0.160276D+01 -0.847293D+00  0.198913D+01  0.625068D+01
      2   0.185859D+01 -0.847293D+00  0.134721D+01 -0.286865D+01  0.118892D+01
      3  -0.238094D+01  0.198913D+01 -0.286865D+01  0.221847D+01 -0.238967D+01
                56            57            58            59            60 
      1   0.118892D+01 -0.238967D+01 -0.167960D+01  0.363497D+01  0.438288D+00
      2   0.264278D+01 -0.510793D+00  0.363497D+01 -0.294291D+00 -0.703199D+00
      3  -0.510793D+00  0.150843D+01  0.438288D+00 -0.703199D+00  0.122048D-01
                61            62            63            64            65 
      1  -0.213848D+01 -0.920877D+00  0.180056D+01 -0.470544D+00 -0.712682D+00
      2  -0.920877D+00 -0.162851D+00  0.126418D+01 -0.712682D+00 -0.361570D+00
      3   0.180056D+01  0.126418D+01 -0.289666D+01  0.865973D+00  0.573798D-01
                66            67            68            69            70 
      1   0.865973D+00 -0.135624D+01 -0.362742D+00  0.148514D-01  0.108152D+01
      2   0.573798D-01 -0.362742D+00 -0.108626D+01  0.144667D+01  0.103371D+00
      3  -0.805605D+00  0.148514D-01  0.144667D+01 -0.169133D+01 -0.233643D+00
                71            72            73            74            75 
      1   0.103371D+00 -0.233643D+00 -0.316677D+00  0.395703D+00 -0.696788D+00
      2   0.210439D+01 -0.175294D+01  0.395703D+00  0.153074D+00  0.356596D-01
      3  -0.175294D+01  0.686714D+01 -0.696788D+00  0.356596D-01  0.816975D+00
                76            77            78            79            80 
      1   0.155878D+01  0.489762D+00 -0.109051D+00 -0.193211D+01 -0.116242D+00
      2   0.489762D+00  0.852930D-01 -0.883143D+00 -0.116242D+00 -0.104371D+01
      3  -0.109051D+00 -0.883143D+00  0.138147D+01  0.103441D+01  0.770956D-02
                81            82            83            84            85 
      1   0.103441D+01  0.315692D+00 -0.713889D+00  0.174189D+00 -0.257584D+01
      2   0.770956D-02 -0.713889D+00  0.456936D+00  0.975970D-01  0.150259D+01
      3  -0.720029D+01  0.174189D+00  0.975970D-01  0.211795D+00  0.212572D+00
                86            87            88            89            90 
      1   0.150259D+01  0.212572D+00  0.120449D+01 -0.453189D-01  0.369730D+00
      2  -0.672770D+01 -0.691541D+00 -0.453189D-01  0.361093D+00 -0.769493D+00
      3  -0.691541D+00 -0.875887D+00  0.369730D+00 -0.769493D+00 -0.393559D+00
                91            92            93            94            95 
      1  -0.227382D+01  0.167041D+01  0.955936D+00  0.397112D+01 -0.446972D+00
      2   0.167041D+01 -0.112745D+01 -0.875808D-01 -0.446972D+00  0.410554D+01
      3   0.955936D+00 -0.875808D-01 -0.343708D+00 -0.115881D+01 -0.871355D+00
                96            97            98            99           100 
      1  -0.115881D+01  0.109064D+00 -0.247586D+00  0.314372D+00 -0.667523D+01
      2  -0.871355D+00 -0.247586D+00 -0.905360D+00  0.832788D+00  0.389897D+00
      3   0.152087D+01  0.314372D+00  0.832788D+00 -0.142766D+01 -0.607756D+00
               101           102           103           104           105 
      1   0.389897D+00 -0.607756D+00  0.145271D+01 -0.166310D+01 -0.174773D+00
      2  -0.360370D+01 -0.283064D+00 -0.166310D+01  0.199193D+01  0.125084D+00
      3  -0.283064D+00 -0.756733D+00 -0.174773D+00  0.125084D+00  0.752525D+00
               106           107           108           109           110 
      1  -0.139655D+01 -0.141661D+00  0.430830D-01  0.992485D+00  0.882152D+00
      2  -0.141661D+00 -0.295805D+00  0.730591D+00  0.882152D+00  0.119775D+01
      3   0.430830D-01  0.730591D+00 -0.124977D+00  0.655976D+00  0.574929D+00
               111           112           113           114           115 
      1   0.655976D+00  0.892462D+00  0.767699D+00  0.449503D+00  0.122224D+01
      2   0.574929D+00  0.767699D+00  0.370681D+01  0.209947D+01  0.100382D+01
      3   0.159286D+01  0.449503D+00  0.209947D+01  0.242574D+01  0.125369D+01
               116           117           118           119           120 
      1   0.100382D+01  0.125369D+01 -0.111653D+01 -0.508749D+00  0.118296D+01
      2   0.344773D+01  0.311428D+01 -0.508749D+00 -0.347439D+00  0.797104D-01
      3   0.311428D+01  0.360764D+01  0.118296D+01  0.797104D-01 -0.115917D+01
               121           122           123           124           125 
      1  -0.105024D+01 -0.654733D+00  0.451785D+00  0.254310D+01  0.773122D+00
      2  -0.654733D+00 -0.849460D+00  0.123205D+01  0.773122D+00  0.215250D+01
      3   0.451785D+00  0.123205D+01 -0.296234D+01 -0.232579D+01 -0.248606D+01
               126 
      1  -0.232579D+01
      2  -0.248606D+01
      3   0.798302D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.289823D+00 -0.683108D-01  0.634141D+00  0.697432D+00 -0.399051D+01
      2   0.446755D+01 -0.160095D+01  0.667296D+00  0.339862D+00 -0.661287D+00
      3  -0.561848D+01  0.431445D+01  0.215203D+01  0.112304D+02  0.496073D+01
                 6             7             8             9            10 
      1  -0.410775D+01 -0.152280D+01  0.167159D+01  0.460683D+01 -0.785643D+00
      2   0.582409D+00 -0.943274D+01  0.116545D+01 -0.303392D+01 -0.412956D+01
      3   0.255815D-01  0.992459D+00 -0.997396D+00  0.566067D-01  0.128620D+02
                11            12            13            14            15 
      1   0.111612D+01 -0.145861D+01  0.285169D+01 -0.231032D+00 -0.816482D+01
      2   0.128208D+01  0.776664D+01 -0.118074D+01  0.137200D+01 -0.730549D+01
      3  -0.117648D+02 -0.139163D+01  0.894359D+01  0.332901D+01 -0.260064D+01
                16            17            18            19            20 
      1  -0.472062D+00  0.716219D+01 -0.159387D+01 -0.843334D-01  0.120437D+00
      2  -0.944327D+01 -0.769622D+01  0.206335D+02  0.101596D+02  0.487768D+00
      3   0.272180D+00 -0.591995D+01  0.785195D+01 -0.497764D+01 -0.805318D+01
                21            22            23            24            25 
      1  -0.605054D-01 -0.324415D+01 -0.126557D+01  0.150632D+01  0.852709D-01
      2   0.488881D+01  0.132667D-01 -0.497325D+00 -0.872108D+00 -0.442764D+01
      3  -0.129570D+01 -0.119191D+00  0.131522D+01  0.257354D+01 -0.161700D+01
                26            27            28            29            30 
      1   0.313930D+01  0.549420D+00 -0.176826D+00  0.493772D+00  0.213160D+01
      2   0.161109D+01 -0.310650D+01 -0.171032D+01 -0.447500D+00  0.276884D+01
      3   0.129349D+01 -0.792353D+00  0.176874D+02 -0.410139D+01  0.108734D+01
                31            32            33            34            35 
      1   0.185846D+01  0.606990D+01 -0.205272D+01  0.290170D+01  0.803521D+01
      2  -0.441976D+00 -0.437427D+00  0.302407D+00 -0.378012D+01  0.590227D-01
      3   0.160995D+01 -0.159439D+01 -0.115509D+01  0.785246D+00  0.149640D+00
                36            37            38            39            40 
      1   0.508185D+01  0.158142D+01  0.155328D+01 -0.286156D+01  0.177913D+01
      2  -0.550640D+00 -0.116103D+02  0.118756D+00 -0.408901D+01 -0.419463D+01
      3  -0.324915D+01  0.896259D+01  0.259502D+01 -0.456943D+00  0.636476D+01
                41            42            43            44            45 
      1   0.641570D+01  0.497336D+01 -0.100322D+00  0.590475D+01 -0.677954D+01
      2  -0.871143D+00  0.428528D+01 -0.144510D+02  0.155092D+01  0.643075D+01
      3  -0.131195D+02 -0.117509D+01  0.192207D+01 -0.258626D+01 -0.750111D+00
                46            47            48            49            50 
      1  -0.364694D+00  0.944584D+00  0.405232D+01  0.648939D+00 -0.283935D+01
      2   0.243975D+01 -0.889935D+00  0.641988D+01  0.443277D+01  0.263506D+01
      3   0.308132D+00 -0.824295D+01  0.154075D+01  0.423668D+01  0.213132D+02
                51            52            53            54            55 
      1  -0.923815D+01 -0.879520D-02  0.196565D+01  0.252033D+01  0.227328D+01
      2  -0.701728D+01  0.279313D+01 -0.555789D+01  0.307479D+01  0.228877D+01
      3  -0.267248D+01 -0.389151D-01 -0.162580D+01  0.549894D+01  0.537354D+01
                56            57            58            59            60 
      1  -0.489837D+01 -0.237038D+01 -0.489261D+01  0.220269D+01 -0.227135D+01
      2  -0.269162D+01  0.743551D+01 -0.591366D+00  0.770260D+00  0.138778D+00
      3  -0.146491D+02 -0.239054D+00 -0.115712D+02  0.522827D+01  0.320838D+01
                61            62            63            64            65 
      1  -0.101689D+01  0.313783D+01  0.206923D+01 -0.345730D+00 -0.650320D+00
      2   0.405739D+01  0.176230D+01 -0.812970D+01  0.882029D+00  0.243580D+00
      3  -0.166841D+01  0.243767D+01 -0.205197D+01 -0.106314D+00  0.200776D+00
                66            67            68            69            70 
      1  -0.875489D-01  0.379702D+00 -0.115141D+01 -0.537584D+00 -0.110425D+00
      2   0.137173D+00  0.104554D+01  0.946595D+00 -0.518844D+00 -0.326662D+01
      3   0.372258D+00  0.246734D+01  0.290244D+00 -0.812218D+00 -0.884524D+00
                71            72            73            74            75 
      1   0.338258D+01  0.719412D+00 -0.119565D+01 -0.698196D+00  0.421678D+00
      2  -0.752019D+00  0.270108D+01  0.164147D+01  0.360489D+00  0.421387D+00
      3  -0.344920D+00  0.597640D+00  0.309048D+00 -0.154604D+01  0.270455D+00
                76            77            78            79            80 
      1  -0.776800D+00 -0.760293D+00  0.703011D+00  0.783305D+00  0.270180D+01
      2   0.158966D+01  0.121905D+01 -0.126658D+01 -0.510959D+01 -0.314217D+00
      3   0.403085D+00  0.511793D-02 -0.683652D+00  0.107081D+01 -0.367629D+00
                81            82            83            84            85 
      1  -0.507323D+01  0.114439D+01 -0.616448D+00  0.685107D+00 -0.164613D+01
      2   0.675850D+01  0.920524D-01 -0.105961D+00  0.134011D+01 -0.145871D+01
      3  -0.577845D+00 -0.312895D+01 -0.116075D+01 -0.658979D+00  0.525214D+01
                86            87            88            89            90 
      1   0.400509D+01 -0.215414D+01  0.796019D+00 -0.179022D+00 -0.383002D-01
      2   0.159077D+01  0.430402D+00 -0.783812D+00  0.272533D+00  0.467067D+00
      3  -0.535523D+01 -0.514807D+00 -0.162638D+01  0.322051D+00 -0.851044D+00
                91            92            93            94            95 
      1  -0.369361D+01  0.418872D+01  0.229215D+00  0.483016D+01 -0.380726D+01
      2  -0.288200D+01  0.224788D+01 -0.173816D+01  0.934611D+00 -0.345897D+01
      3  -0.875129D+01  0.876369D+01  0.148617D+01  0.112822D+02 -0.130829D+02
                96            97            98            99           100 
      1  -0.212628D+01 -0.196363D-02  0.751224D+00  0.126958D+01  0.188522D+01
      2   0.294200D+01 -0.172468D+01  0.203627D+01 -0.771364D+00  0.131287D+01
      3  -0.400225D+00  0.132200D+01  0.317435D+00 -0.108004D+01 -0.221649D+02
               101           102           103           104           105 
      1  -0.424974D+00  0.259213D+01  0.204774D-01  0.792597D+00 -0.120774D+01
      2  -0.442173D+00  0.611026D+00 -0.963976D-02  0.425785D+00 -0.116013D+01
      3  -0.276751D+01 -0.186523D+01  0.266752D+01 -0.197059D+01 -0.605827D+00
               106           107           108           109           110 
      1   0.881744D-01 -0.272083D-01  0.600168D+00 -0.666098D+00 -0.123194D+01
      2  -0.172753D+01 -0.138524D+01 -0.273720D+00 -0.119967D+00  0.410361D+00
      3  -0.406685D+01 -0.306247D+00  0.103983D+01  0.147747D+01  0.518687D+00
               111           112           113           114           115 
      1  -0.373430D+01 -0.651325D+00 -0.307616D+01 -0.537551D+01 -0.201194D+01
      2   0.907767D+00 -0.481558D+00  0.370877D+00  0.745530D+00 -0.161322D+01
      3   0.211340D+00  0.282687D+01 -0.371371D-01  0.251163D-01  0.281079D+01
               116           117           118           119           120 
      1  -0.378066D+01 -0.702604D+01  0.138439D+00  0.171644D+00 -0.173290D+00
      2   0.598392D+00  0.122761D+01 -0.409895D+01 -0.161510D+00  0.440975D+01
      3   0.618933D+00  0.155278D+01 -0.181813D+01 -0.172186D+01 -0.239836D-01
               121           122           123           124           125 
      1  -0.587967D+00 -0.117566D+01 -0.189364D+01  0.176316D+00  0.374976D+01
      2   0.290373D-02 -0.340425D+01  0.871362D+01  0.351145D+01  0.706407D+01
      3  -0.195884D+00 -0.169654D+01  0.352013D+01  0.726521D+00  0.700898D+01
               126 
      1   0.190532D+01
      2  -0.241602D+02
      3  -0.724523D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.448978D+02  0.494507D+01  0.213227D+01  0.959715D+01  0.140089D+02
      2   0.218686D+02 -0.265008D+01 -0.202316D+01 -0.337059D+01 -0.145148D+02
      3   0.230293D+02 -0.229499D+01 -0.109119D+00 -0.622656D+01  0.505864D+00
      4   0.951555D+00 -0.858533D+01 -0.106302D+01  0.108634D+02 -0.274400D+01
      5  -0.556240D+00 -0.157988D+01 -0.500650D+01  0.171884D+01 -0.178921D+00
      6   0.257679D+01  0.689735D+00  0.188781D+00  0.299059D+00  0.330564D+00
                 6             7             8             9            10 
      1  -0.603396D-01  0.946373D+01  0.165278D+00  0.102152D+02  0.989517D+02
      2  -0.246539D+01 -0.542581D+01 -0.107924D+01  0.187332D+01 -0.485244D+02
      3   0.252573D+01 -0.403793D+01  0.913964D+00 -0.120886D+02 -0.504272D+02
      4  -0.308036D-01  0.477022D+01  0.267135D+01  0.240036D+01 -0.278079D-02
      5   0.109076D+01  0.451294D+01  0.432695D+00 -0.328906D+01  0.569553D+01
      6   0.340563D+01  0.986551D+00  0.160579D+01 -0.972236D+00  0.104346D+01
                11            12            13            14            15 
      1  -0.919503D+01  0.220039D+01 -0.190166D+02  0.119245D+01 -0.337471D+01
      2   0.714744D+01 -0.226955D+01  0.156610D+02  0.161684D+02  0.156519D+01
      3   0.204759D+01  0.691619D-01  0.335560D+01 -0.173608D+02  0.180952D+01
      4   0.273430D+02  0.426087D+01  0.309116D+02  0.381473D+01  0.610058D+01
      5   0.362323D+01  0.157317D+02  0.565177D+00  0.649326D+01 -0.132060D+02
      6   0.710374D+00  0.714796D+00  0.230565D+01  0.290381D+01  0.102005D+02
                16            17            18            19            20 
      1   0.112385D+01 -0.152537D+01  0.404837D+01  0.513441D+00  0.201637D+01
      2  -0.487166D+01 -0.180075D+01 -0.106389D+02  0.210574D+01  0.866665D+00
      3   0.374781D+01  0.332612D+01  0.659055D+01 -0.261918D+01 -0.288304D+01
      4   0.343705D+01  0.951635D+01 -0.119574D+02  0.610606D+00  0.717270D+01
      5   0.246079D+02 -0.120451D+02  0.384202D+02  0.527503D+01 -0.346122D+00
      6   0.189327D-01  0.126213D+02  0.977969D+01  0.607046D+00 -0.186291D+01
                21            22            23            24            25 
      1   0.156548D+01 -0.401148D+01  0.475477D+01 -0.488664D+01 -0.838958D+01
      2  -0.225725D+01  0.275232D+01 -0.402187D+01 -0.271440D+01  0.226860D+01
      3   0.691766D+00  0.125916D+01 -0.732898D+00  0.760105D+01  0.612097D+01
      4  -0.133035D+01 -0.701549D+01 -0.604230D+01  0.778022D+00 -0.503792D+01
      5   0.469154D+01 -0.100695D+00  0.626734D+00 -0.101630D+01  0.286159D+00
      6  -0.143021D+00  0.237929D+01  0.617108D+00 -0.874182D+01 -0.139645D+01
                26            27            28            29            30 
      1  -0.508446D+01  0.298037D+01  0.396412D+01 -0.314714D+01 -0.242972D+01
      2  -0.289441D+01  0.102252D+02 -0.412548D+01  0.478827D+01  0.249817D+01
      3   0.797887D+01 -0.132056D+02  0.161355D+00 -0.164114D+01 -0.684549D-01
      4  -0.370192D+01  0.735854D-01  0.734990D+01 -0.352135D+01 -0.155657D+01
      5   0.124117D+01 -0.101618D+01 -0.138159D+01 -0.171848D+01  0.478375D+01
      6   0.155978D+01  0.390972D+01 -0.813454D+00 -0.390517D+00 -0.539478D+01
                31            32            33            34            35 
      1   0.151361D+01 -0.130788D+02  0.614914D+01  0.183904D+01  0.785001D+01
      2   0.616475D+00  0.219404D+02 -0.511608D+01  0.431786D+00 -0.731112D+01
      3  -0.213008D+01 -0.886162D+01 -0.103306D+01 -0.227083D+01 -0.538893D+00
      4   0.221454D+01  0.445292D+01 -0.304037D+01 -0.852714D+00 -0.236558D+01
      5  -0.158958D+01 -0.164973D+01 -0.823099D+00  0.233314D+01 -0.131759D+01
      6  -0.500524D+01 -0.911134D+01  0.904960D+00 -0.625588D+01 -0.665025D+01
                36            37            38            39            40 
      1   0.395876D+01 -0.500797D+01 -0.845394D+01 -0.120671D+01  0.786673D+01
      2  -0.740960D+01 -0.806746D+00  0.106305D+02 -0.402552D+01 -0.103872D+01
      3   0.345085D+01  0.581471D+01 -0.217657D+01  0.523223D+01 -0.682800D+01
      4  -0.394236D+01  0.428399D+01 -0.174020D+02  0.599929D+01 -0.266935D+02
      5  -0.311277D+01 -0.291418D+01  0.757637D+01 -0.936053D+01  0.138303D+02
      6  -0.115037D+02  0.862421D+00 -0.364244D-01  0.318115D+01 -0.631738D+00
                41            42            43            44            45 
      1  -0.906256D+00  0.434394D+00  0.127407D+01  0.653904D+01 -0.324686D+01
      2  -0.124657D+02 -0.619227D+01 -0.246942D+01  0.832909D+00 -0.144132D+01
      3   0.133720D+02  0.575788D+01  0.119535D+01 -0.737195D+01  0.468818D+01
      4   0.263429D+02 -0.355638D+01  0.149613D+02  0.246564D+01  0.220543D+01
      5  -0.502822D+01  0.754574D+01 -0.262816D+01  0.153939D+01  0.588492D+01
      6   0.485625D+01 -0.844609D+01  0.135076D+01  0.297186D+01  0.527742D+01
                46            47            48            49            50 
      1   0.249081D+02 -0.101566D+02  0.356460D+01 -0.129819D+02 -0.105466D+02
      2  -0.831451D+01 -0.180929D+01 -0.240895D+01 -0.116780D+01  0.330090D+02
      3  -0.165936D+02  0.119659D+02 -0.115565D+01  0.141497D+02 -0.224624D+02
      4  -0.267411D+02  0.273605D+02 -0.616295D+01  0.337503D+02 -0.535235D+02
      5   0.101180D+02 -0.702865D+01  0.129340D+02 -0.722525D+01  0.106727D+02
      6  -0.257662D+01  0.221208D+01 -0.566894D+01  0.377467D+01 -0.594670D+01
                51            52            53            54            55 
      1   0.262707D+01  0.418072D+01  0.828688D+00 -0.113025D+01  0.401291D+02
      2  -0.859760D+00 -0.205620D+01 -0.108157D+01 -0.103348D+01 -0.241467D+02
      3  -0.176731D+01 -0.212451D+01  0.252881D+00  0.216374D+01 -0.159824D+02
      4   0.822462D+01 -0.678532D+01  0.572344D+01 -0.142350D+02  0.173156D+02
      5  -0.147677D+02  0.150436D+02 -0.143537D+02  0.109675D+02 -0.138629D+02
      6   0.138565D+02 -0.659318D+01  0.120174D+02 -0.622828D+01 -0.254466D+01
                56            57            58            59            60 
      1   0.533781D+01 -0.712315D+01 -0.626949D+01  0.106571D+02  0.322624D+01
      2  -0.641460D+00  0.915178D+01  0.694824D+01 -0.261422D+01 -0.546118D+00
      3  -0.469635D+01 -0.202863D+01 -0.678744D+00 -0.804292D+01 -0.268012D+01
      4   0.194864D+02 -0.521402D+01  0.198721D+02  0.669901D+01 -0.285334D+01
      5  -0.429376D+01  0.166048D+02 -0.118385D+01 -0.432566D+01  0.120519D+01
      6  -0.160258D+01  0.390870D+01 -0.827195D+00 -0.207196D+01  0.719987D+01
                61            62            63            64            65 
      1  -0.282539D+01 -0.197289D+01  0.192645D+01 -0.129740D+00 -0.419258D-01
      2   0.425196D+01  0.155393D+01 -0.113983D+02 -0.338556D+01 -0.831246D+00
      3  -0.142657D+01  0.418962D+00  0.947186D+01  0.351530D+01  0.873172D+00
      4  -0.725578D+01 -0.568917D+01  0.684563D+01  0.328609D+00  0.834524D+00
      5   0.160899D+02  0.610930D+01 -0.181574D+02 -0.106014D+01 -0.126178D+01
      6   0.217800D+01  0.547574D+01 -0.377189D+01 -0.144083D+01 -0.503840D+00
                66            67            68            69            70 
      1   0.871353D+00  0.230885D-01 -0.476419D+01  0.420357D+01  0.189645D+01
      2   0.981115D+00 -0.100178D+01  0.136210D+00  0.194803D+01  0.414030D+00
      3  -0.185247D+01  0.978688D+00  0.462798D+01 -0.615160D+01 -0.231048D+01
      4  -0.736614D+00  0.280727D+01  0.592734D+00  0.189863D-01 -0.743034D+00
      5   0.470020D+01 -0.142091D+01 -0.485633D-02  0.136143D+00  0.438029D+01
      6   0.197979D+00 -0.900513D+00 -0.443879D+01  0.787481D+01  0.901639D+00
                71            72            73            74            75 
      1   0.323779D+01 -0.171730D+02  0.324661D+01 -0.547914D+00  0.212673D+01
      2   0.415782D+01 -0.133677D+02 -0.429723D+01  0.915180D-01  0.787777D+00
      3  -0.739561D+01  0.305407D+02  0.105061D+01  0.456396D+00 -0.291450D+01
      4   0.919470D+00 -0.332480D+00 -0.181889D+00  0.143469D+01  0.681306D+00
      5  -0.462374D+00  0.156697D+01 -0.116245D+01  0.527075D-02  0.517872D+01
      6   0.578803D+01 -0.654492D+01 -0.263359D+00 -0.553364D+00 -0.346377D+00
                76            77            78            79            80 
      1  -0.333925D+01 -0.438593D+01  0.247100D+01  0.586009D+01 -0.133063D+00
      2   0.141087D+01  0.191412D+01  0.153802D+01 -0.648334D+00  0.126875D+01
      3   0.192838D+01  0.247181D+01 -0.400902D+01 -0.521176D+01 -0.113568D+01
      4  -0.425608D+00 -0.457012D+00  0.121416D+01  0.160348D+01  0.102622D+01
      5   0.990630D-01  0.916446D+00 -0.152883D+01  0.248027D+01 -0.563873D-01
      6  -0.544108D+00 -0.655876D+00  0.405254D+01 -0.878235D+00  0.395212D+01
                81            82            83            84            85 
      1  -0.198205D+02  0.168327D+01  0.243404D+01  0.646717D-01  0.965725D+01
      2  -0.883738D+01  0.165103D+01 -0.288242D+01  0.268033D+00 -0.854107D+01
      3   0.286579D+02 -0.333430D+01  0.448378D+00 -0.332705D+00 -0.111617D+01
      4  -0.151186D+01 -0.110299D+01  0.585047D+01  0.572579D+00  0.251921D+01
      5   0.718874D+01 -0.357337D+00  0.111199D+01  0.208621D+01  0.590156D+00
      6   0.421255D+01  0.201810D-01 -0.684788D+00 -0.496939D+00 -0.115103D+01
                86            87            88            89            90 
      1  -0.215333D+02 -0.282648D+01 -0.207598D+01  0.390586D+00 -0.448938D+01
      2   0.291055D+02  0.211989D+01  0.183929D+01 -0.954721D+00  0.227124D+01
      3  -0.757221D+01  0.706594D+00  0.236684D+00  0.564135D+00  0.221813D+01
      4   0.506608D+01  0.272608D+00  0.163331D+00 -0.635907D+00  0.118780D+00
      5  -0.129428D-01  0.399387D+00  0.800095D+00  0.506653D+00  0.258524D+00
      6   0.494175D+01  0.440766D+01 -0.158965D+01  0.472724D+01  0.781431D+00
                91            92            93            94            95 
      1  -0.128084D+02  0.543799D+01  0.191842D+01  0.135050D+02 -0.866985D+01
      2   0.100292D+02 -0.205604D+01 -0.334793D+01 -0.768574D+01  0.947931D+01
      3   0.277923D+01 -0.338195D+01  0.142951D+01 -0.581929D+01 -0.809455D+00
      4   0.190182D+01 -0.278100D+01  0.122106D+01  0.382462D+01  0.144136D+02
      5   0.377405D+01  0.349263D-01 -0.405778D+01 -0.462690D+01 -0.283457D+01
      6   0.186347D+01 -0.374145D+00  0.594229D+00 -0.281402D+01 -0.453974D+01
                96            97            98            99           100 
      1  -0.689941D+00  0.163375D+01  0.261141D+01 -0.310321D+01  0.538480D+01
      2   0.793271D+00 -0.121523D+01 -0.212778D+01  0.108252D+01  0.809023D+00
      3  -0.103330D+00 -0.418514D+00 -0.483630D+00  0.202070D+01 -0.619383D+01
      4  -0.490226D+01 -0.285163D+00 -0.230547D+01  0.230362D+01 -0.119621D+02
      5   0.602447D+01  0.172651D+01  0.239170D+01 -0.220846D+01 -0.193507D+01
      6   0.370080D+01  0.351403D+00  0.379209D+01 -0.401044D+01 -0.645826D+00
               101           102           103           104           105 
      1   0.966009D+01  0.219178D+01  0.315653D+01 -0.220833D+01 -0.316859D+00
      2  -0.134590D+02 -0.713147D+00 -0.596053D+01  0.610418D+01 -0.132105D+00
      3   0.379892D+01 -0.147863D+01  0.280400D+01 -0.389586D+01  0.448964D+00
      4   0.861653D+01 -0.974007D+00  0.817924D+01 -0.736161D+01 -0.368452D+00
      5   0.383221D+00 -0.435472D+00  0.844350D+00 -0.748517D+00 -0.172769D+01
      6  -0.206792D+01 -0.417194D+01 -0.137139D+01  0.991510D+00  0.265222D+01
               106           107           108           109           110 
      1  -0.128910D+00  0.647347D+00 -0.173529D+01 -0.139579D+01 -0.274854D+01
      2  -0.109538D+00 -0.101348D+01  0.716050D+00  0.159198D+01  0.285788D+01
      3   0.238447D+00  0.366137D+00  0.101924D+01 -0.196195D+00 -0.109335D+00
      4  -0.203185D+01 -0.488629D+00 -0.150284D+01  0.306338D+01  0.519894D+01
      5   0.144430D+01 -0.147810D+01 -0.705005D+00  0.222230D+01  0.292442D+01
      6   0.663519D-01  0.338965D+01 -0.420410D+00  0.366906D+01  0.461394D+01
               111           112           113           114           115 
      1  -0.203591D+01 -0.218973D+01 -0.127446D+02 -0.805204D+01 -0.328543D+01
      2   0.822320D+00  0.256205D+01  0.144719D+02  0.776598D+01  0.162172D+01
      3   0.121359D+01 -0.372318D+00 -0.172736D+01  0.286060D+00  0.166371D+01
      4   0.403066D+01  0.459031D+01  0.341896D+01  0.240937D+01  0.416982D+01
      5   0.408222D+01  0.132584D+01  0.204973D+01  0.150627D+01  0.393582D+01
      6   0.685120D+01  0.300868D+01  0.145054D+02  0.141870D+02  0.594970D+01
               116           117           118           119           120 
      1  -0.124584D+02 -0.129170D+02  0.652200D+01  0.335523D+01 -0.721871D+01
      2   0.101458D+02  0.600042D+01 -0.498658D+01 -0.150048D+01  0.422555D+01
      3   0.231265D+01  0.691659D+01 -0.153542D+01 -0.185476D+01  0.299316D+01
      4   0.419849D+01  0.465429D+01  0.335700D+01  0.422193D+01 -0.210561D+01
      5   0.289344D+01  0.411015D+01 -0.638883D+01 -0.180815D+01  0.119629D+02
      6   0.180109D+02  0.185720D+02 -0.235768D+01 -0.149634D+00  0.585173D+00
               121           122           123           124           125 
      1   0.304128D+01 -0.192884D+01  0.268052D+01 -0.887717D+01  0.489005D+00
      2  -0.228920D+01  0.159430D+01 -0.874096D+00  0.765805D+01  0.188880D+01
      3  -0.752079D+00  0.334540D+00 -0.180643D+01  0.121912D+01 -0.237781D+01
      4   0.539945D+01  0.449914D+01 -0.680061D+01 -0.611340D+01 -0.113343D+02
      5  -0.282657D+01 -0.597544D+01  0.151617D+02  0.157848D+02  0.137705D+02
      6  -0.105598D+01 -0.475943D+01  0.864119D+01  0.408167D+01  0.596835D+01
               126 
      1  -0.211092D+01
      2  -0.106392D+02
      3   0.127501D+02
      4   0.148802D+02
      5  -0.424420D+02
      6  -0.114583D+02
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug 16 21:28:11 2021, MaxMem=  5637144576 cpu:            4497.0 elap:             563.7
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.26142 -18.98431 -18.93086 -14.19312 -10.19600
 Alpha  occ. eigenvalues --  -10.13161 -10.12120  -7.88576  -5.90877  -5.90422
 Alpha  occ. eigenvalues --   -5.89645  -1.21596  -1.13234  -1.04818  -0.93740
 Alpha  occ. eigenvalues --   -0.85493  -0.76070  -0.71979  -0.66268  -0.64965
 Alpha  occ. eigenvalues --   -0.61678  -0.58058  -0.56061  -0.54382  -0.51998
 Alpha  occ. eigenvalues --   -0.51441  -0.48323  -0.45655  -0.42986  -0.41490
 Alpha  occ. eigenvalues --   -0.37542  -0.36810
 Alpha virt. eigenvalues --    0.02082   0.03672   0.04087   0.04671   0.05987
 Alpha virt. eigenvalues --    0.06444   0.06858   0.07679   0.09002   0.09969
 Alpha virt. eigenvalues --    0.10542   0.11267   0.12306   0.12636   0.13798
 Alpha virt. eigenvalues --    0.13892   0.14517   0.14761   0.15233   0.16394
 Alpha virt. eigenvalues --    0.16748   0.17455   0.18167   0.18592   0.19384
 Alpha virt. eigenvalues --    0.19804   0.20274   0.22321   0.22883   0.24872
 Alpha virt. eigenvalues --    0.25273   0.25469   0.26899   0.28464   0.29096
 Alpha virt. eigenvalues --    0.29374   0.29595   0.30581   0.31195   0.32058
 Alpha virt. eigenvalues --    0.32958   0.33188   0.33856   0.34717   0.37443
 Alpha virt. eigenvalues --    0.38224   0.38751   0.39514   0.40217   0.41762
 Alpha virt. eigenvalues --    0.42409   0.43758   0.44506   0.45701   0.45913
 Alpha virt. eigenvalues --    0.47407   0.48254   0.48808   0.49002   0.49650
 Alpha virt. eigenvalues --    0.50221   0.51401   0.52293   0.52398   0.55726
 Alpha virt. eigenvalues --    0.56450   0.57187   0.59077   0.60030   0.60587
 Alpha virt. eigenvalues --    0.61520   0.62346   0.63763   0.64428   0.65341
 Alpha virt. eigenvalues --    0.66685   0.67267   0.69361   0.69553   0.71716
 Alpha virt. eigenvalues --    0.72793   0.74641   0.76039   0.76643   0.77403
 Alpha virt. eigenvalues --    0.78591   0.79233   0.80204   0.82447   0.83232
 Alpha virt. eigenvalues --    0.84777   0.86796   0.89628   0.91515   0.92092
 Alpha virt. eigenvalues --    0.93197   0.94481   0.94850   0.99336   0.99839
 Alpha virt. eigenvalues --    1.01189   1.02563   1.04053   1.04493   1.06404
 Alpha virt. eigenvalues --    1.07448   1.08690   1.10823   1.12635   1.15164
 Alpha virt. eigenvalues --    1.15549   1.15812   1.17527   1.18255   1.20187
 Alpha virt. eigenvalues --    1.23768   1.26098   1.26410   1.27694   1.30424
 Alpha virt. eigenvalues --    1.31938   1.33535   1.35903   1.39315   1.43234
 Alpha virt. eigenvalues --    1.44604   1.50068   1.51240   1.53447   1.54737
 Alpha virt. eigenvalues --    1.58175   1.58667   1.61515   1.66396   1.70033
 Alpha virt. eigenvalues --    1.71358   1.73441   1.73703   1.75761   1.79952
 Alpha virt. eigenvalues --    1.80906   1.82865   1.85504   1.86765   1.87397
 Alpha virt. eigenvalues --    1.88463   1.92873   1.95294   1.98732   2.00530
 Alpha virt. eigenvalues --    2.03002   2.05726   2.10850   2.12277   2.14021
 Alpha virt. eigenvalues --    2.14507   2.16596   2.19735   2.21925   2.23049
 Alpha virt. eigenvalues --    2.24369   2.27001   2.29194   2.32375   2.35527
 Alpha virt. eigenvalues --    2.36777   2.38911   2.45493   2.47330   2.49046
 Alpha virt. eigenvalues --    2.53275   2.55207   2.64659   2.65976   2.69273
 Alpha virt. eigenvalues --    2.74777   2.78597   2.83971   2.86956   2.90654
 Alpha virt. eigenvalues --    3.06639   3.08763   3.10621   3.25251   3.33510
 Alpha virt. eigenvalues --    3.43996   3.44495   3.45834   3.47620   3.50954
 Alpha virt. eigenvalues --    3.52303   3.53486   3.62413   3.77921   3.88487
 Alpha virt. eigenvalues --    4.03543
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.159380   0.181394  -0.007265  -0.017707  -0.066396   0.031471
     2  S    0.181394  15.757285  -0.005227  -0.012675  -0.032117   0.002079
     3  C   -0.007265  -0.005227   6.811511   0.125771  -0.931652   0.034251
     4  N   -0.017707  -0.012675   0.125771   6.457873   0.042076  -0.017614
     5  C   -0.066396  -0.032117  -0.931652   0.042076   6.605007   0.150168
     6  O    0.031471   0.002079   0.034251  -0.017614   0.150168   8.309843
     7  O    0.006920   0.002720   0.253700  -0.103092  -0.286073  -0.053919
     8  H    0.148144  -0.053728  -0.482335  -0.041996  -0.048899   0.026138
     9  H    0.305967  -0.264028  -0.002395  -0.024909  -0.089455   0.015648
    10  H    0.107647  -0.126075   0.003318   0.036894   0.061177  -0.011219
    11  H    0.008450  -0.002108  -0.201259   0.075034   0.005211   0.009209
    12  H   -0.065454   0.015038  -0.108388   0.253447   0.015049   0.000114
    13  H   -0.034690   0.005808   0.169828   0.359820  -0.065506   0.003119
    14  H    0.014419   0.284924  -0.034686  -0.011148  -0.002215   0.000260
               7          8          9         10         11         12
     1  C    0.006920   0.148144   0.305967   0.107647   0.008450  -0.065454
     2  S    0.002720  -0.053728  -0.264028  -0.126075  -0.002108   0.015038
     3  C    0.253700  -0.482335  -0.002395   0.003318  -0.201259  -0.108388
     4  N   -0.103092  -0.041996  -0.024909   0.036894   0.075034   0.253447
     5  C   -0.286073  -0.048899  -0.089455   0.061177   0.005211   0.015049
     6  O   -0.053919   0.026138   0.015648  -0.011219   0.009209   0.000114
     7  O    8.370457  -0.004650   0.028744  -0.011195   0.189856   0.002753
     8  H   -0.004650   1.895418   0.089735  -0.096973   0.016662   0.041778
     9  H    0.028744   0.089735   1.399737  -0.310782  -0.006470  -0.026833
    10  H   -0.011195  -0.096973  -0.310782   1.640429   0.006386   0.018360
    11  H    0.189856   0.016662  -0.006470   0.006386   0.681428   0.011433
    12  H    0.002753   0.041778  -0.026833   0.018360   0.011433   0.973240
    13  H   -0.000544  -0.121102   0.003495  -0.009207  -0.015348  -0.159980
    14  H    0.001499  -0.004473   0.032848  -0.051835  -0.000598  -0.005117
              13         14
     1  C   -0.034690   0.014419
     2  S    0.005808   0.284924
     3  C    0.169828  -0.034686
     4  N    0.359820  -0.011148
     5  C   -0.065506  -0.002215
     6  O    0.003119   0.000260
     7  O   -0.000544   0.001499
     8  H   -0.121102  -0.004473
     9  H    0.003495   0.032848
    10  H   -0.009207  -0.051835
    11  H   -0.015348  -0.000598
    12  H   -0.159980  -0.005117
    13  H    0.862647   0.002224
    14  H    0.002224   0.732429
 Mulliken charges:
               1
     1  C    0.227719
     2  S    0.246709
     3  C    0.374828
     4  N   -0.121775
     5  C    0.643625
     6  O   -0.499550
     7  O   -0.397177
     8  H   -0.363721
     9  H   -0.151305
    10  H   -0.256927
    11  H    0.222114
    12  H    0.034559
    13  H   -0.000565
    14  H    0.041467
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.180513
     2  S    0.288176
     3  C    0.011107
     4  N   -0.087781
     5  C    0.643625
     6  O   -0.499550
     7  O   -0.175064
 Electronic spatial extent (au):  <R**2>=           1108.1459
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.9310    Y=              2.5463    Z=              1.3849  Tot=              4.1222
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -62.3484   YY=            -50.0322   ZZ=            -46.3851
   XY=              5.6657   XZ=             -1.6835   YZ=              2.2387
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.4265   YY=              2.8897   ZZ=              6.5368
   XY=              5.6657   XZ=             -1.6835   YZ=              2.2387
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -9.2202  YYY=             13.7327  ZZZ=              2.4552  XYY=             -1.9266
  XXY=             11.9585  XXZ=             10.6782  XZZ=              0.4047  YZZ=              3.1148
  YYZ=              2.5703  XYZ=              6.1354
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1115.7778 YYYY=           -274.9448 ZZZZ=           -112.8563 XXXY=             16.3130
 XXXZ=            -22.7558 YYYX=             13.2017 YYYZ=             12.6262 ZZZX=             -3.3014
 ZZZY=              0.6753 XXYY=           -236.8648 XXZZ=           -187.7138 YYZZ=            -61.8178
 XXYZ=             -4.3969 YYXZ=             -7.1059 ZZXY=              5.5698
 N-N= 3.760605128178D+02 E-N=-2.454859047127D+03  KE= 7.182279673588D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Aug 16 21:28:11 2021, MaxMem=  5637144576 cpu:               1.3 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.15728074D+00 1.02435809D+00 5.10759384D-01
 Polarizability= 8.39122357D+01-1.22661263D+00 6.70540663D+01
                -2.45923502D+00-2.72873624D+00 5.72487413D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 2      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 3      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        1.2670    1.2669       -0.4144   -0.4142
 2     -1.2670   -1.2669        1.1887    1.1887       -7.7832   -7.7837
 3      0.4144    0.4142       13.4512   13.4509       -1.1888   -1.1887
 4     -1.1887   -1.1887       -0.0000    0.0000        0.4145    0.4142
 5     -5.6680   -5.6671       -0.4145   -0.4142        1.2673    1.2669
 6      1.1888    1.1887       -1.2673   -1.2669        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -3.8008   -3.8008       -1.2426   -1.2426
 2     -3.5661   -3.5661        0.0000    0.0000       -1.2426   -1.2426
 3     -3.5661   -3.5661       -3.8008   -3.8008        0.0000    0.0000
 4     -3.8008   -3.8008        3.5661    3.5661      -23.3512  -23.3512
 5      1.2426    1.2426       40.3526   40.3526       -3.5661   -3.5661
 6    -17.0013  -17.0013       -1.2426   -1.2426        3.8008    3.8008
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0098    0.0000       -5.0556   -5.0678        1.6191    1.6568
 2      5.0935    5.0678       -4.7305   -4.7548       31.1878   31.1350
 3     -1.6522   -1.6568      -53.8112  -53.8034        4.7161    4.7548
 4      4.7486    4.7548       -0.0102    0.0000       -1.7216   -1.6568
 5     22.6629   22.6685        1.6686    1.6568       -5.1130   -5.0678
 6     -4.7542   -4.7548        5.0802    5.0678       -0.0185    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0129    0.0000        7.0675    7.0603       -1.3776   -1.3806
 2     -7.0800   -7.0603      -13.9946  -13.9836       24.5910   24.5337
 3      1.3810    1.3806        4.9437    4.9646       13.9576   13.9836
 4     13.9733   13.9836       -0.0191    0.0000        1.4434    1.3806
 5    -29.4621  -29.4983       -1.3619   -1.3806        6.9670    7.0603
 6    -13.9884  -13.9836       -7.0520   -7.0603       -0.0721    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     13.9286   13.9199       22.8363   22.8494      -18.3020  -18.3145
 2     33.8416   33.8400       22.2234   22.2363      -18.2123  -18.3145
 3     33.8389   33.8400       22.8318   22.8494      -20.3529  -20.4565
 4      0.6266    0.6131      -19.9345  -19.9200       24.7605   24.7287
 5     -2.1586   -2.1420       30.1340   30.1676       19.8590   19.9200
 6    -54.8571  -54.8963        2.1500    2.1420       -0.7910   -0.6131
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.8885    0.0028    0.0030    0.0033    0.9683    4.2559
 Low frequencies ---   76.2789  110.7458  172.8113
 Diagonal vibrational polarizability:
       26.4147812      25.2900046      19.2838414
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     76.2785               110.7458               172.8113
 Red. masses --      6.9221                 2.6423                 6.4931
 Frc consts  --      0.0237                 0.0191                 0.1142
 IR Inten    --      2.6000                 6.3928                 9.4712
 RamAct Fr= 1--      1.0460                 0.5217                 0.4717
  Dep-P Fr= 1--      0.7421                 0.7063                 0.7465
  Dep-U Fr= 1--      0.8520                 0.8279                 0.8549
 Alpha2 Fr= 1--      0.0001                 0.0004                 0.0000
 Beta2  Fr= 1--      0.1485                 0.0720                 0.0672
 AlphaG Fr= 1--      0.0014                -0.0015                 0.0002
 Gamma2 Fr= 1--      0.6218                 0.3575                -0.1493
 Delta2 Fr= 1--      0.2680                 0.1674                -0.0554
 Raman1 Fr= 1--       4.184                  2.087                  1.887
 ROA1   Fr= 1--      68.272                 39.679                -16.105
 CID1   Fr= 1--      16.317                 19.013                 -8.536
 Raman2 Fr= 1--       1.782                  0.864                  0.806
 ROA2   Fr= 1--      12.780                  7.241                 -3.140
 CID2   Fr= 1--       7.170                  8.382                 -3.893
 Raman3 Fr= 1--       3.565                  1.728                  1.613
 ROA3   Fr= 1--      68.272                 39.679                -16.105
 CID3   Fr= 1--      19.152                 22.965                 -9.985
 RC180  Fr= 1--       0.704                  0.656                  0.710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.03  -0.05    -0.00  -0.18   0.20    -0.13  -0.09  -0.21
     2  16    -0.03  -0.10   0.12     0.02   0.07  -0.06    -0.06   0.14   0.10
     3   6    -0.01   0.10  -0.13     0.02  -0.03   0.06    -0.05  -0.21  -0.20
     4   7     0.03   0.09  -0.24    -0.06  -0.05  -0.04    -0.10  -0.20  -0.12
     5   6    -0.01   0.01  -0.02     0.02   0.01  -0.02     0.07  -0.03  -0.02
     6   8    -0.21  -0.12  -0.17     0.03  -0.02  -0.13     0.25   0.08   0.13
     7   8     0.26   0.09   0.32    -0.01   0.08   0.06     0.07   0.10   0.13
     8   1    -0.04   0.21  -0.10     0.11   0.05   0.10    -0.09  -0.27  -0.22
     9   1    -0.13   0.04  -0.06     0.08  -0.47   0.13    -0.23  -0.00  -0.20
    10   1     0.07   0.04  -0.05    -0.10  -0.16   0.49    -0.25  -0.12  -0.31
    11   1     0.30   0.12   0.26    -0.06   0.06   0.10    -0.06  -0.01   0.02
    12   1     0.07   0.09  -0.46    -0.06  -0.12  -0.15    -0.12  -0.23  -0.02
    13   1    -0.16   0.14  -0.20    -0.16   0.03  -0.05    -0.05  -0.24  -0.11
    14   1     0.16  -0.03   0.16    -0.13   0.48   0.09     0.14   0.19   0.13
                      4                      5                      6
                      A                      A                      A
 Frequencies --    248.9407               271.4012               332.6766
 Red. masses --      1.9060                 2.0089                 2.9271
 Frc consts  --      0.0696                 0.0872                 0.1909
 IR Inten    --      4.2024                 8.5202                25.5634
 RamAct Fr= 1--      2.0937                 0.8707                 0.9948
  Dep-P Fr= 1--      0.2074                 0.2327                 0.2794
  Dep-U Fr= 1--      0.3435                 0.3775                 0.4368
 Alpha2 Fr= 1--      0.0279                 0.0108                 0.0108
 Beta2  Fr= 1--      0.1199                 0.0548                 0.0724
 AlphaG Fr= 1--      0.0256                -0.0145                -0.0185
 Gamma2 Fr= 1--      0.2406                -0.1644                 0.0882
 Delta2 Fr= 1--     -0.0310                 0.1807                 0.1795
 Raman1 Fr= 1--       8.375                  3.483                  3.979
 ROA1   Fr= 1--      22.107                -10.005                 14.207
 CID1   Fr= 1--       2.640                 -2.873                  3.570
 Raman2 Fr= 1--       1.438                  0.657                  0.869
 ROA2   Fr= 1--       6.022                 -5.392                  0.680
 CID2   Fr= 1--       4.187                 -8.203                  0.783
 Raman3 Fr= 1--       2.877                  1.315                  1.738
 ROA3   Fr= 1--      22.107                -10.005                 14.207
 CID3   Fr= 1--       7.684                 -7.610                  8.174
 RC180  Fr= 1--      -0.313                 -0.245                 -0.126
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.01  -0.09    -0.05   0.04   0.01    -0.02  -0.05   0.02
     2  16     0.11   0.00   0.02    -0.12  -0.06  -0.04    -0.02   0.00  -0.01
     3   6    -0.03  -0.00  -0.02     0.01   0.01  -0.02     0.02   0.03  -0.06
     4   7    -0.09  -0.01   0.03     0.11   0.03   0.07    -0.18   0.01   0.11
     5   6    -0.05   0.01   0.01     0.04  -0.01  -0.02     0.02   0.06  -0.07
     6   8    -0.09  -0.01   0.02     0.07   0.01   0.01    -0.09   0.05   0.03
     7   8    -0.06  -0.02  -0.02     0.04  -0.01  -0.01     0.24  -0.06  -0.06
     8   1    -0.08  -0.06  -0.04     0.04  -0.01  -0.02     0.14  -0.10  -0.08
     9   1     0.05   0.06  -0.08    -0.08   0.02   0.00    -0.05  -0.19  -0.02
    10   1     0.10  -0.00  -0.14    -0.01   0.04   0.02    -0.03  -0.04   0.17
    11   1    -0.03   0.01   0.03     0.07   0.02   0.04     0.38  -0.01  -0.32
    12   1    -0.08  -0.07  -0.13     0.16   0.11  -0.10    -0.29  -0.08   0.62
    13   1    -0.26  -0.02   0.10     0.01  -0.04   0.15     0.19  -0.05   0.01
    14   1     0.45   0.70   0.32     0.15   0.85   0.34    -0.04   0.08   0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    352.1829               409.7320               550.5299
 Red. masses --      1.2327                 2.8004                 4.0976
 Frc consts  --      0.0901                 0.2770                 0.7317
 IR Inten    --     16.0324                 5.7726                 2.4947
 RamAct Fr= 1--      0.5086                 1.3202                 1.7612
  Dep-P Fr= 1--      0.3448                 0.2367                 0.5563
  Dep-U Fr= 1--      0.5127                 0.3828                 0.7149
 Alpha2 Fr= 1--      0.0045                 0.0162                 0.0065
 Beta2  Fr= 1--      0.0435                 0.0842                 0.2098
 AlphaG Fr= 1--      0.0205                -0.0186                 0.0035
 Gamma2 Fr= 1--     -0.2454                -0.3542                 0.3525
 Delta2 Fr= 1--      0.0615                -0.0421                 0.1434
 Raman1 Fr= 1--       2.035                  5.281                  7.045
 ROA1   Fr= 1--     -21.589                -35.347                 38.427
 CID1   Fr= 1--     -10.611                 -6.694                  5.455
 Raman2 Fr= 1--       0.522                  1.011                  2.518
 ROA2   Fr= 1--      -6.382                 -8.164                  7.313
 CID2   Fr= 1--     -12.235                 -8.078                  2.904
 Raman3 Fr= 1--       1.043                  2.021                  5.036
 ROA3   Fr= 1--     -21.589                -35.347                 38.427
 CID3   Fr= 1--     -20.695                -17.488                  7.630
 RC180  Fr= 1--       0.025                 -0.234                  0.430
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01    -0.05  -0.16  -0.04    -0.05  -0.05  -0.07
     2  16     0.02  -0.02  -0.01     0.04   0.00   0.01     0.04  -0.00   0.01
     3   6    -0.02  -0.01  -0.00    -0.03  -0.03  -0.15    -0.14   0.13  -0.11
     4   7     0.05  -0.02  -0.05     0.18   0.03   0.09    -0.08   0.25   0.05
     5   6    -0.04   0.00   0.01    -0.06   0.05  -0.07    -0.03  -0.10   0.07
     6   8    -0.03   0.00  -0.01    -0.12   0.07   0.08     0.23  -0.05  -0.09
     7   8    -0.05   0.04   0.05    -0.02   0.06  -0.02    -0.05  -0.13   0.07
     8   1    -0.04  -0.01   0.00    -0.03  -0.07  -0.16    -0.33   0.16  -0.13
     9   1     0.01  -0.02  -0.01    -0.07  -0.51  -0.13    -0.04  -0.47  -0.17
    10   1     0.01  -0.01   0.02    -0.08  -0.14   0.29    -0.04  -0.02   0.36
    11   1    -0.15  -0.04  -0.11     0.01   0.11   0.15     0.05  -0.08   0.02
    12   1    -0.02   0.10   0.56     0.28   0.23  -0.16    -0.10   0.29   0.25
    13   1     0.69  -0.01  -0.29    -0.03  -0.25   0.34     0.03   0.05   0.14
    14   1     0.10   0.20   0.08    -0.02  -0.23  -0.08     0.16  -0.10  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    655.9487               659.1046               775.6721
 Red. masses --      4.5661                 5.2890                 2.2402
 Frc consts  --      1.1575                 1.3537                 0.7941
 IR Inten    --     10.9938                 7.3955                14.9029
 RamAct Fr= 1--      1.6470                12.1319                 2.2393
  Dep-P Fr= 1--      0.2799                 0.1750                 0.2933
  Dep-U Fr= 1--      0.4374                 0.2979                 0.4536
 Alpha2 Fr= 1--      0.0179                 0.1759                 0.0234
 Beta2  Fr= 1--      0.1201                 0.6023                 0.1693
 AlphaG Fr= 1--     -0.0008                 0.1062                 0.0227
 Gamma2 Fr= 1--     -0.6073                 1.4579                -1.6052
 Delta2 Fr= 1--     -0.0052                 0.4198                -0.4518
 Raman1 Fr= 1--       6.588                 48.527                  8.957
 ROA1   Fr= 1--     -58.462                153.392               -168.558
 CID1   Fr= 1--      -8.874                  3.161                -18.818
 Raman2 Fr= 1--       1.441                  7.228                  2.031
 ROA2   Fr= 1--     -14.533                 31.631                -34.911
 CID2   Fr= 1--     -10.087                  4.376                -17.185
 Raman3 Fr= 1--       2.881                 14.456                  4.063
 ROA3   Fr= 1--     -58.462                153.392               -168.558
 CID3   Fr= 1--     -20.289                 10.611                -41.488
 RC180  Fr= 1--      -0.125                 -0.404                 -0.093
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.06  -0.01     0.26  -0.16  -0.22     0.14   0.10  -0.01
     2  16     0.04  -0.00  -0.00    -0.16   0.04   0.04    -0.05   0.01   0.00
     3   6    -0.22  -0.06   0.17     0.08   0.01   0.06    -0.00   0.02   0.03
     4   7     0.09  -0.11  -0.02     0.02   0.00  -0.00     0.00  -0.08   0.01
     5   6    -0.13   0.17   0.15     0.16   0.14   0.28    -0.15  -0.05  -0.15
     6   8     0.04   0.19  -0.16    -0.07  -0.05  -0.07     0.03   0.08   0.00
     7   8     0.11  -0.15  -0.02    -0.02   0.00  -0.09    -0.00  -0.05   0.08
     8   1    -0.36  -0.03   0.16    -0.25  -0.02  -0.00     0.10  -0.06   0.02
     9   1    -0.01   0.18   0.06     0.38  -0.42  -0.26     0.41  -0.28  -0.05
    10   1    -0.05  -0.08  -0.22     0.08  -0.15   0.15    -0.02   0.12   0.41
    11   1     0.46   0.06  -0.21     0.00   0.03   0.03     0.03  -0.05  -0.12
    12   1     0.23   0.22  -0.30    -0.01  -0.07   0.06     0.04  -0.08  -0.14
    13   1     0.11  -0.05  -0.07     0.03   0.04  -0.03     0.00   0.06  -0.08
    14   1     0.01   0.01   0.00     0.38  -0.12  -0.00     0.59  -0.19  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    801.1477               855.5672               862.5294
 Red. masses --      2.2970                 2.0354                 1.2702
 Frc consts  --      0.8686                 0.8778                 0.5567
 IR Inten    --      1.4021                28.6318                55.7951
 RamAct Fr= 1--      4.3621                 8.5463                 2.5885
  Dep-P Fr= 1--      0.2701                 0.0594                 0.2858
  Dep-U Fr= 1--      0.4253                 0.1121                 0.4445
 Alpha2 Fr= 1--      0.0488                 0.1651                 0.0277
 Beta2  Fr= 1--      0.3092                 0.1597                 0.1918
 AlphaG Fr= 1--      0.0231                -0.1268                 0.0976
 Gamma2 Fr= 1--     -0.8575                 0.7475                 0.2561
 Delta2 Fr= 1--     -0.1720                 0.0323                 0.2584
 Raman1 Fr= 1--      17.448                 34.185                 10.354
 ROA1   Fr= 1--     -87.822                 72.798                 32.851
 CID1   Fr= 1--      -5.033                  2.130                  3.173
 Raman2 Fr= 1--       3.710                  1.917                  2.301
 ROA2   Fr= 1--     -19.204                 17.682                  4.079
 CID2   Fr= 1--      -5.176                  9.226                  1.772
 Raman3 Fr= 1--       7.420                  3.833                  4.602
 ROA3   Fr= 1--     -87.822                 72.798                 32.851
 CID3   Fr= 1--     -11.835                 18.992                  7.138
 RC180  Fr= 1--      -0.149                 -0.776                 -0.111
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18  -0.15  -0.00    -0.03   0.11   0.04    -0.00  -0.02   0.00
     2  16    -0.04   0.02   0.02     0.01  -0.02  -0.00    -0.01   0.00  -0.00
     3   6     0.04  -0.01  -0.02     0.12  -0.00  -0.11    -0.06  -0.02   0.06
     4   7     0.02   0.08  -0.02     0.03  -0.05  -0.06    -0.02   0.02  -0.03
     5   6    -0.12  -0.02  -0.09    -0.03   0.07   0.10     0.00  -0.04  -0.06
     6   8     0.02   0.07  -0.01    -0.01   0.06  -0.04     0.01  -0.02   0.04
     7   8    -0.04  -0.07   0.07    -0.08  -0.09   0.02     0.02   0.02  -0.06
     8   1     0.17   0.07   0.02     0.05  -0.01  -0.12    -0.03   0.06   0.09
     9   1    -0.00   0.35   0.09    -0.11  -0.12  -0.04     0.14   0.06   0.05
    10   1     0.38  -0.17  -0.43    -0.11   0.12   0.22    -0.04  -0.04  -0.05
    11   1     0.13   0.04   0.06     0.32   0.22   0.42     0.36   0.35   0.77
    12   1    -0.06  -0.04   0.17    -0.15  -0.40   0.37    -0.02   0.11   0.12
    13   1    -0.08  -0.09   0.13    -0.17  -0.28   0.17     0.13   0.01  -0.08
    14   1    -0.50   0.15   0.04    -0.10   0.04   0.01     0.22  -0.05  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    902.8570               951.4204              1026.8728
 Red. masses --      1.7074                 1.7138                 1.7152
 Frc consts  --      0.8200                 0.9140                 1.0656
 IR Inten    --     50.3150                64.7873                50.6663
 RamAct Fr= 1--      4.0856                 0.6977                 6.5252
  Dep-P Fr= 1--      0.6721                 0.7443                 0.2315
  Dep-U Fr= 1--      0.8039                 0.8534                 0.3759
 Alpha2 Fr= 1--      0.0056                 0.0001                 0.0814
 Beta2  Fr= 1--      0.5474                 0.0992                 0.4088
 AlphaG Fr= 1--      0.0089                -0.0001                -0.0067
 Gamma2 Fr= 1--      0.3683                 0.3443                 1.1406
 Delta2 Fr= 1--     -0.1369                 0.0410                 0.1951
 Raman1 Fr= 1--      16.342                  2.791                 26.101
 ROA1   Fr= 1--      30.973                 34.359                115.737
 CID1   Fr= 1--       1.895                 12.312                  4.434
 Raman2 Fr= 1--       6.568                  1.191                  4.906
 ROA2   Fr= 1--       9.933                  7.934                 25.812
 CID2   Fr= 1--       1.512                  6.663                  5.261
 Raman3 Fr= 1--      13.137                  2.382                  9.812
 ROA3   Fr= 1--      30.973                 34.359                115.737
 CID3   Fr= 1--       2.358                 14.427                 11.795
 RC180  Fr= 1--       0.608                  0.707                 -0.248
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12  -0.08  -0.02    -0.08  -0.05  -0.08     0.00  -0.04   0.14
     2  16    -0.00   0.00  -0.02     0.01  -0.00  -0.00    -0.02   0.02  -0.02
     3   6     0.09  -0.05   0.09     0.16   0.03   0.02    -0.00   0.01  -0.15
     4   7     0.05   0.11  -0.05    -0.04  -0.00   0.08    -0.05  -0.03   0.03
     5   6    -0.02   0.00  -0.01    -0.01   0.03  -0.01     0.06   0.05   0.05
     6   8    -0.01   0.02   0.00    -0.00   0.04  -0.01    -0.01   0.01  -0.02
     7   8     0.00   0.00   0.02    -0.05  -0.06   0.04    -0.04  -0.05   0.02
     8   1     0.22   0.09   0.15     0.29  -0.15  -0.02     0.27   0.14  -0.06
     9   1     0.08   0.08   0.06    -0.18  -0.09  -0.11     0.03   0.30   0.23
    10   1    -0.29  -0.12  -0.22    -0.11  -0.05  -0.07     0.12  -0.06  -0.22
    11   1    -0.05  -0.06  -0.21     0.08   0.05   0.24    -0.06  -0.05   0.04
    12   1    -0.13  -0.29   0.27     0.07   0.09  -0.33     0.11   0.38  -0.16
    13   1    -0.27  -0.01   0.17     0.27   0.57  -0.41     0.19  -0.20   0.03
    14   1     0.59  -0.14  -0.04    -0.06   0.00  -0.00     0.57  -0.17  -0.06
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1105.7082              1177.1561              1214.3795
 Red. masses --      2.7591                 1.2987                 2.2243
 Frc consts  --      1.9874                 1.0603                 1.9327
 IR Inten    --     15.6935                12.4494                12.9120
 RamAct Fr= 1--      1.9780                 2.0848                 5.4017
  Dep-P Fr= 1--      0.7377                 0.6176                 0.5525
  Dep-U Fr= 1--      0.8491                 0.7636                 0.7118
 Alpha2 Fr= 1--      0.0004                 0.0051                 0.0204
 Beta2  Fr= 1--      0.2799                 0.2653                 0.6408
 AlphaG Fr= 1--     -0.0013                 0.0045                -0.0390
 Gamma2 Fr= 1--     -0.3287                -2.1954                 2.9189
 Delta2 Fr= 1--     -0.0870                -1.4377                 1.2701
 Raman1 Fr= 1--       7.912                  8.339                 21.607
 ROA1   Fr= 1--     -34.334               -256.770                320.855
 CID1   Fr= 1--      -4.340                -30.791                 14.850
 Raman2 Fr= 1--       3.359                  3.184                  7.689
 ROA2   Fr= 1--      -7.192                -41.189                 59.892
 CID2   Fr= 1--      -2.141                -12.937                  7.789
 Raman3 Fr= 1--       6.718                  6.368                 15.379
 ROA3   Fr= 1--     -34.334               -256.770                320.855
 CID3   Fr= 1--      -5.111                -40.325                 20.863
 RC180  Fr= 1--       0.698                  0.527                  0.424
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.10  -0.04     0.01  -0.01   0.08    -0.03  -0.00  -0.02
     2  16    -0.00   0.01  -0.01    -0.01   0.01  -0.01    -0.00   0.01  -0.01
     3   6     0.02   0.30   0.02    -0.00  -0.07  -0.04    -0.08   0.00   0.08
     4   7     0.05  -0.17   0.04     0.03   0.05   0.01     0.02   0.00  -0.03
     5   6    -0.06  -0.05   0.00    -0.06  -0.02   0.04     0.20   0.08  -0.14
     6   8     0.03  -0.04   0.01     0.01  -0.01   0.00    -0.04   0.06  -0.01
     7   8     0.01   0.04  -0.02     0.01   0.03  -0.03    -0.02  -0.10   0.06
     8   1    -0.12   0.53   0.08    -0.30  -0.42  -0.20    -0.07  -0.14   0.04
     9   1    -0.29   0.06  -0.04    -0.30   0.06   0.05    -0.32  -0.09  -0.09
    10   1     0.46  -0.03  -0.09     0.46   0.04   0.04     0.54   0.08   0.13
    11   1     0.07   0.07  -0.03     0.12   0.09  -0.05    -0.41  -0.30   0.33
    12   1    -0.03  -0.40   0.10    -0.05  -0.28  -0.01    -0.06  -0.11   0.16
    13   1    -0.05  -0.08   0.01    -0.05   0.38  -0.16    -0.10  -0.01   0.04
    14   1     0.21  -0.07  -0.03     0.27  -0.09  -0.03     0.11  -0.04  -0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1276.1510              1298.6841              1339.4352
 Red. masses --      1.2165                 1.2574                 1.5244
 Frc consts  --      1.1672                 1.2495                 1.6114
 IR Inten    --     10.5564                 5.2452                 4.4470
 RamAct Fr= 1--      1.2902                 4.9437                 2.8904
  Dep-P Fr= 1--      0.7479                 0.3394                 0.3113
  Dep-U Fr= 1--      0.8558                 0.5068                 0.4748
 Alpha2 Fr= 1--      0.0000                 0.0449                 0.0287
 Beta2  Fr= 1--      0.1840                 0.4176                 0.2287
 AlphaG Fr= 1--      0.0003                 0.0532                 0.0148
 Gamma2 Fr= 1--     -0.1332                -2.3942                -0.5374
 Delta2 Fr= 1--      0.6069                -0.2506                -0.4914
 Raman1 Fr= 1--       5.161                 19.775                 11.562
 ROA1   Fr= 1--       6.629               -237.859                -67.316
 CID1   Fr= 1--       1.285                -12.028                 -5.822
 Raman2 Fr= 1--       2.208                  5.011                  2.745
 ROA2   Fr= 1--      -8.053                -55.456                 -8.967
 CID2   Fr= 1--      -3.647                -11.067                 -3.267
 Raman3 Fr= 1--       4.416                 10.022                  5.489
 ROA3   Fr= 1--       6.629               -237.859                -67.316
 CID3   Fr= 1--       1.501                -23.735                -12.263
 RC180  Fr= 1--       0.712                  0.014                 -0.050
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.01  -0.05    -0.04  -0.02   0.02     0.09  -0.01   0.01
     2  16     0.00   0.00   0.01     0.00  -0.00   0.01     0.00  -0.00  -0.00
     3   6    -0.05  -0.02  -0.00    -0.05   0.01  -0.09    -0.16   0.09  -0.02
     4   7     0.01   0.01  -0.02     0.04  -0.00   0.05     0.05  -0.01   0.00
     5   6    -0.03   0.01   0.06     0.04   0.01  -0.01     0.02   0.01   0.03
     6   8     0.01  -0.03   0.00    -0.01   0.02  -0.01     0.01  -0.02  -0.00
     7   8     0.00   0.02  -0.01     0.00  -0.02   0.00    -0.00   0.00  -0.00
     8   1     0.66  -0.12   0.08    -0.19   0.18  -0.07     0.60  -0.34  -0.03
     9   1     0.37  -0.05   0.01     0.66   0.16   0.18    -0.32   0.05  -0.04
    10   1     0.57   0.11   0.17    -0.11  -0.04  -0.05    -0.47  -0.09  -0.06
    11   1     0.06   0.05  -0.05    -0.14  -0.09   0.11    -0.02  -0.01   0.04
    12   1     0.00   0.03   0.02    -0.07  -0.41   0.04    -0.04  -0.27   0.08
    13   1    -0.04  -0.01   0.02    -0.03   0.38  -0.15    -0.09   0.19  -0.06
    14   1    -0.10   0.02   0.01    -0.12   0.04   0.02     0.03  -0.01  -0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1372.5524              1408.4717              1467.8180
 Red. masses --      1.3481                 1.5633                 1.0844
 Frc consts  --      1.4963                 1.8272                 1.3766
 IR Inten    --     29.5188               403.3369                 6.4849
 RamAct Fr= 1--      2.5222                 3.8293                 5.3405
  Dep-P Fr= 1--      0.5570                 0.2121                 0.6442
  Dep-U Fr= 1--      0.7155                 0.3500                 0.7836
 Alpha2 Fr= 1--      0.0093                 0.0503                 0.0102
 Beta2  Fr= 1--      0.3008                 0.2234                 0.6974
 AlphaG Fr= 1--     -0.0414                 0.0154                 0.0023
 Gamma2 Fr= 1--     -0.0672                -0.4322                 0.1039
 Delta2 Fr= 1--     -0.5622                -0.2390                -0.2075
 Raman1 Fr= 1--      10.089                 15.317                 21.362
 ROA1   Fr= 1--     -24.445                -49.142                  3.335
 CID1   Fr= 1--      -2.423                 -3.208                  0.156
 Raman2 Fr= 1--       3.609                  2.681                  8.369
 ROA2   Fr= 1--       2.884                 -8.461                  4.154
 CID2   Fr= 1--       0.799                 -3.156                  0.496
 Raman3 Fr= 1--       7.219                  5.361                 16.739
 ROA3   Fr= 1--     -24.445                -49.142                  3.335
 CID3   Fr= 1--      -3.386                 -9.166                  0.199
 RC180  Fr= 1--       0.431                 -0.300                  0.567
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.04  -0.01     0.00   0.00  -0.01     0.01  -0.05  -0.06
     2  16    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
     3   6    -0.04  -0.13  -0.04    -0.05  -0.03   0.00     0.01  -0.02  -0.00
     4   7     0.00   0.01   0.04     0.01  -0.01   0.01    -0.00   0.00   0.00
     5   6    -0.03  -0.01   0.03     0.12   0.05  -0.08    -0.00  -0.00   0.00
     6   8    -0.01   0.02  -0.01    -0.00  -0.05   0.02    -0.00   0.00  -0.00
     7   8     0.03   0.00  -0.02    -0.10  -0.01   0.06     0.00   0.00  -0.00
     8   1     0.21   0.76   0.27    -0.03   0.19   0.07    -0.01   0.06   0.01
     9   1    -0.36  -0.15  -0.13    -0.03  -0.01  -0.01    -0.13   0.67   0.12
    10   1     0.07   0.04   0.02     0.02   0.01   0.02    -0.10   0.03   0.71
    11   1    -0.10  -0.06   0.09     0.66   0.43  -0.52    -0.01  -0.01  -0.00
    12   1    -0.02  -0.14  -0.01     0.01  -0.03  -0.00     0.01   0.03  -0.01
    13   1     0.02   0.21  -0.09    -0.03   0.13  -0.05    -0.01  -0.00   0.01
    14   1     0.03  -0.01  -0.01    -0.01   0.00  -0.00     0.01  -0.01  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1664.3614              1840.5591              2664.7513
 Red. masses --      1.0868                 9.6411                 1.0385
 Frc consts  --      1.7738                19.2432                 4.3446
 IR Inten    --     41.1598               329.8560                 1.6877
 RamAct Fr= 1--      4.6755                13.9616               120.4716
  Dep-P Fr= 1--      0.7078                 0.3091                 0.1862
  Dep-U Fr= 1--      0.8289                 0.4722                 0.3140
 Alpha2 Fr= 1--      0.0034                 0.1393                 1.6965
 Beta2  Fr= 1--      0.6459                 1.0988                 6.3040
 AlphaG Fr= 1--     -0.0128                -0.0546                 0.1499
 Gamma2 Fr= 1--     -0.8712                -0.2899                -0.3089
 Delta2 Fr= 1--     -0.6935                 0.5296                -1.5654
 Raman1 Fr= 1--      18.702                 55.846                481.887
 ROA1   Fr= 1--    -105.829                -10.882                -79.747
 CID1   Fr= 1--      -5.659                 -0.195                 -0.165
 Raman2 Fr= 1--       7.751                 13.186                 75.648
 ROA2   Fr= 1--     -15.361                -11.194                  5.109
 CID2   Fr= 1--      -1.982                 -0.849                  0.068
 Raman3 Fr= 1--      15.503                 26.371                151.295
 ROA3   Fr= 1--    -105.829                -10.882                -79.747
 CID3   Fr= 1--      -6.827                 -0.413                 -0.527
 RC180  Fr= 1--       0.658                 -0.056                 -0.372
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.01   0.01   0.01    -0.00  -0.00   0.00
     2  16    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.01  -0.03
     3   6     0.02   0.00  -0.02     0.02  -0.04   0.00    -0.00  -0.00   0.00
     4   7     0.02  -0.07  -0.02     0.00  -0.01   0.00    -0.00   0.00   0.00
     5   6    -0.01  -0.01   0.01    -0.28   0.64  -0.17     0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00     0.17  -0.39   0.10    -0.00   0.00  -0.00
     7   8     0.00   0.00  -0.00     0.05  -0.05   0.00    -0.00   0.00   0.00
     8   1    -0.02   0.03  -0.02    -0.13   0.09  -0.02     0.00   0.00   0.00
     9   1     0.01  -0.00   0.00    -0.01  -0.00   0.01     0.00   0.00  -0.02
    10   1    -0.01  -0.01  -0.01    -0.05   0.01  -0.02    -0.00   0.00   0.00
    11   1    -0.03  -0.02   0.00    -0.38  -0.19   0.27     0.00   0.00  -0.00
    12   1     0.09   0.55   0.45    -0.00  -0.01   0.04    -0.00   0.00  -0.00
    13   1    -0.54   0.42  -0.06    -0.01   0.02  -0.01     0.00  -0.00  -0.00
    14   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.05  -0.36   0.93
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3030.1986              3067.6502              3136.4287
 Red. masses --      1.0838                 1.0638                 1.1015
 Frc consts  --      5.8635                 5.8982                 6.3840
 IR Inten    --     15.7019                 6.3813                 0.8434
 RamAct Fr= 1--     90.9372                55.4459                41.4796
  Dep-P Fr= 1--      0.1794                 0.0569                 0.4410
  Dep-U Fr= 1--      0.3043                 0.1077                 0.6121
 Alpha2 Fr= 1--      1.3034                 1.0773                 0.2636
 Beta2  Fr= 1--      4.6119                 0.9954                 4.2313
 AlphaG Fr= 1--     -0.3666                 0.1729                 0.1675
 Gamma2 Fr= 1--      3.1863                -2.5674                -0.5214
 Delta2 Fr= 1--      3.3375                -1.5315                 0.4142
 Raman1 Fr= 1--     363.749                221.784                165.918
 ROA1   Fr= 1--     412.681               -295.482                -36.803
 CID1   Fr= 1--       1.135                 -1.332                 -0.222
 Raman2 Fr= 1--      55.343                 11.944                 50.776
 ROA2   Fr= 1--      49.771                -49.366                -15.828
 CID2   Fr= 1--       0.899                 -4.133                 -0.312
 Raman3 Fr= 1--     110.685                 23.888                101.552
 ROA3   Fr= 1--     412.681               -295.482                -36.803
 CID3   Fr= 1--       3.728                -12.369                 -0.362
 RC180  Fr= 1--      -0.391                 -0.785                  0.224
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.01     0.01  -0.02  -0.07     0.00  -0.08   0.04
     2  16    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     3   6     0.01   0.02  -0.08     0.00   0.00  -0.01    -0.00  -0.00   0.01
     4   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     5   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     6   8     0.00  -0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
     8   1    -0.15  -0.28   0.93    -0.03  -0.05   0.16     0.01   0.02  -0.06
     9   1     0.03   0.05  -0.17    -0.14  -0.23   0.85     0.06   0.09  -0.38
    10   1    -0.00  -0.02   0.00    -0.05   0.41  -0.06    -0.11   0.90  -0.09
    11   1     0.00  -0.01   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
    12   1     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    13   1    -0.01  -0.00  -0.01    -0.00  -0.00  -0.00     0.00   0.00   0.00
    14   1    -0.00   0.00  -0.00    -0.00  -0.00   0.01     0.00   0.00  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3449.4668              3481.3798              3558.3569
 Red. masses --      1.0632                 1.0531                 1.0910
 Frc consts  --      7.4534                 7.5201                 8.1390
 IR Inten    --    225.5706                11.9399                22.6738
 RamAct Fr= 1--     95.9302                73.7091                41.5213
  Dep-P Fr= 1--      0.0583                 0.1011                 0.5831
  Dep-U Fr= 1--      0.1101                 0.1836                 0.7367
 Alpha2 Fr= 1--      1.8578                 1.2872                 0.1297
 Beta2  Fr= 1--      1.7611                 2.2552                 5.0979
 AlphaG Fr= 1--      0.6201                 0.0806                -0.0482
 Gamma2 Fr= 1--     -4.0599                15.0543               -11.8450
 Delta2 Fr= 1--     -3.3281                 6.0732                -2.2436
 Raman1 Fr= 1--     383.721                294.836                166.085
 ROA1   Fr= 1--    -496.250               1639.557              -1208.912
 CID1   Fr= 1--      -1.293                  5.561                 -7.279
 Raman2 Fr= 1--      21.133                 27.063                 61.175
 ROA2   Fr= 1--     -70.813                312.718               -266.330
 CID2   Fr= 1--      -3.351                 11.555                 -4.354
 Raman3 Fr= 1--      42.267                 54.125                122.350
 ROA3   Fr= 1--    -496.250               1639.557              -1208.912
 CID3   Fr= 1--     -11.741                 30.292                 -9.881
 RC180  Fr= 1--      -0.780                 -0.633                  0.473
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     2  16     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
     3   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     4   7     0.01  -0.01  -0.00    -0.04   0.03   0.02    -0.05  -0.02  -0.05
     5   6    -0.00  -0.01   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
     6   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     7   8     0.03  -0.05   0.00     0.01  -0.01   0.00     0.00  -0.00   0.00
     8   1     0.00  -0.01   0.01     0.00  -0.01  -0.00    -0.00  -0.00   0.01
     9   1    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    10   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    11   1    -0.51   0.80  -0.10    -0.16   0.25  -0.03    -0.01   0.02  -0.00
    12   1    -0.25   0.07  -0.05     0.77  -0.21   0.17     0.48  -0.14   0.07
    13   1     0.05   0.07   0.11    -0.18  -0.24  -0.40     0.27   0.42   0.70
    14   1     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   412.111121539.027661780.76180
           X            0.99988   0.01426  -0.00658
           Y           -0.01410   0.99961   0.02415
           Z            0.00692  -0.02406   0.99969
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21017     0.05628     0.04864
 Rotational constants (GHZ):           4.37926     1.17265     1.01347
 Zero-point vibrational energy     284531.4 (Joules/Mol)
                                   68.00463 (Kcal/Mol)
 Warning -- explicit consideration of   9 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    109.75   159.34   248.64   358.17   390.49
          (Kelvin)            478.65   506.71   589.51   792.09   943.76
                              948.30  1116.02  1152.67  1230.97  1240.99
                             1299.01  1368.88  1477.44  1590.87  1693.67
                             1747.22  1836.10  1868.52  1927.15  1974.80
                             2026.48  2111.86  2394.64  2648.15  3833.98
                             4359.78  4413.66  4512.62  4963.01  5008.93
                             5119.68
 
 Zero-point correction=                           0.108372 (Hartree/Particle)
 Thermal correction to Energy=                    0.116278
 Thermal correction to Enthalpy=                  0.117222
 Thermal correction to Gibbs Free Energy=         0.075529
 Sum of electronic and zero-point Energies=           -722.019078
 Sum of electronic and thermal Energies=              -722.011173
 Sum of electronic and thermal Enthalpies=            -722.010228
 Sum of electronic and thermal Free Energies=         -722.051922
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.966             28.060             87.751
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.515
 Vibrational             71.188             22.099             18.950
 Vibration     1          0.599              1.965              3.984
 Vibration     2          0.607              1.941              3.256
 Vibration     3          0.626              1.876              2.405
 Vibration     4          0.662              1.765              1.738
 Vibration     5          0.675              1.726              1.587
 Vibration     6          0.715              1.610              1.247
 Vibration     7          0.729              1.571              1.156
 Vibration     8          0.774              1.449              0.928
 Vibration     9          0.906              1.139              0.543
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.181632D-34        -34.740808        -79.993668
 Total V=0       0.127918D+16         15.106931         34.784995
 Vib (Bot)       0.912377D-48        -48.039826       -110.615786
 Vib (Bot)    1  0.270141D+01          0.431590          0.993772
 Vib (Bot)    2  0.184909D+01          0.266958          0.614694
 Vib (Bot)    3  0.116508D+01          0.066357          0.152792
 Vib (Bot)    4  0.784401D+00         -0.105462         -0.242835
 Vib (Bot)    5  0.711577D+00         -0.147778         -0.340271
 Vib (Bot)    6  0.560718D+00         -0.251256         -0.578538
 Vib (Bot)    7  0.523130D+00         -0.281390         -0.647926
 Vib (Bot)    8  0.431886D+00         -0.364631         -0.839594
 Vib (Bot)    9  0.284912D+00         -0.545290         -1.255576
 Vib (V=0)       0.642561D+02          1.807914          4.162876
 Vib (V=0)    1  0.324729D+01          0.511521          1.177820
 Vib (V=0)    2  0.241550D+01          0.383007          0.881906
 Vib (V=0)    3  0.176784D+01          0.247443          0.569758
 Vib (V=0)    4  0.143021D+01          0.155399          0.357819
 Vib (V=0)    5  0.136968D+01          0.136619          0.314577
 Vib (V=0)    6  0.125127D+01          0.097350          0.224158
 Vib (V=0)    7  0.122365D+01          0.087656          0.201836
 Vib (V=0)    8  0.116070D+01          0.064720          0.149024
 Vib (V=0)    9  0.107548D+01          0.031601          0.072765
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.380434D+06          5.580279         12.849067
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33           3 33            2                             1     1      1 1 1111 11  1  1                                    
     5  44           1 00            6                             8     6      4 4 3322 21  1  0  9988 87  66   5    4 33 22 1  1   
     5  84           3 63            6                             4     6      6 0 7397 17  0  2  5065 07  55   5    1 53 74 7  17  
     8  19           6 80            5                             1     4      8 8 3996 47  6  7  1336 16  96   1    0 23 19 3  16  
 
     X  XX           X XX            X                             X     X      X X XXXX XX  X  X  XXXX XX  XX   X    X XX XX X  XX  
         X                                                         X     X        X             X  XXX                               
         X                                                         X              X             X  X X                               
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000047951   -0.000001086    0.000017996
      2       16          -0.000023852    0.000008089    0.000001505
      3        6          -0.000014692   -0.000042433   -0.000034546
      4        7           0.000003549    0.000022768   -0.000014491
      5        6           0.000001142    0.000019273    0.000012402
      6        8          -0.000002227   -0.000010824    0.000000620
      7        8          -0.000011762    0.000007621    0.000005383
      8        1           0.000004517   -0.000002196    0.000002534
      9        1          -0.000001614    0.000000936    0.000002810
     10        1          -0.000010091   -0.000002080   -0.000003577
     11        1           0.000007943   -0.000009045   -0.000004903
     12        1          -0.000003936    0.000001959    0.000008378
     13        1          -0.000001057    0.000005800    0.000005592
     14        1           0.000004132    0.000001217    0.000000296
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000047951 RMS     0.000014302
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.907975D+02 -0.828389D+00 -0.253388D+01
      2  -0.828389D+00  0.752300D+02 -0.237739D+01
      3  -0.253388D+01 -0.237739D+01  0.638958D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.391850D+01  0.125914D+01 -0.131159D+01
      2   0.121496D+00 -0.834835D+01 -0.282742D+02
      3   0.837192D+01  0.142906D+02  0.640078D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.928553D+02 -0.177690D+02 -0.154553D+02
      2   0.533876D+02  0.133017D+02  0.500117D+01
      3   0.394677D+02  0.446728D+01  0.104541D+02
      4  -0.207364D+02 -0.103399D+02 -0.177253D+02
      5  -0.604982D+01 -0.186318D+02 -0.441799D+02
      6  -0.445450D+01  0.122647D+02  0.211301D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.962142D+01 -0.204331D+01 -0.116809D+01 -0.449312D+01 -0.203926D+01
      2  -0.204331D+01  0.669421D-01  0.209268D+00 -0.203926D+01  0.377228D+01
      3  -0.116809D+01  0.209268D+00 -0.476333D+00 -0.517906D+00 -0.429648D-01
                 6             7             8             9            10 
      1  -0.517906D+00 -0.379417D+01 -0.224477D+00 -0.137604D+01 -0.164963D+02
      2  -0.429648D-01 -0.224477D+00 -0.109082D+01 -0.979965D+00  0.188766D+01
      3  -0.152283D+01 -0.137604D+01 -0.979965D+00  0.467518D+01 -0.415113D+00
                11            12            13            14            15 
      1   0.188766D+01 -0.415113D+00  0.419843D+01 -0.301206D+01  0.460223D-01
      2  -0.243877D+01 -0.443086D+00 -0.301206D+01  0.525023D+00 -0.868534D+00
      3  -0.443086D+00 -0.106909D+01  0.460223D-01 -0.868534D+00  0.285384D+01
                16            17            18            19            20 
      1  -0.124242D+01 -0.305939D+00 -0.235028D+01 -0.153965D+01  0.130114D+01
      2  -0.305939D+00 -0.174266D+01  0.239395D+01  0.130114D+01  0.651921D+00
      3  -0.235028D+01  0.239395D+01 -0.702594D+01  0.108749D+01 -0.233452D+00
                21            22            23            24            25 
      1   0.108749D+01  0.460613D+01  0.569507D+00  0.387554D+00  0.436475D+01
      2  -0.233452D+00  0.569507D+00 -0.166029D+01 -0.642819D+00 -0.200858D+00
      3   0.842631D+00  0.387554D+00 -0.642819D+00  0.200226D+01  0.137799D+01
                26            27            28            29            30 
      1  -0.200858D+00  0.137799D+01  0.510956D+01  0.414470D+00 -0.293319D+00
      2  -0.330531D+00  0.284655D+01  0.414470D+00  0.115047D+01  0.139661D+00
      3   0.284655D+01 -0.486799D+01 -0.293319D+00  0.139661D+00 -0.128656D+01
                31            32            33            34            35 
      1  -0.123868D+01  0.147776D+00 -0.669893D+00 -0.559096D+00 -0.669373D+00
      2   0.147776D+00  0.275208D+01 -0.116973D+01 -0.669373D+00 -0.271917D+01
      3  -0.669893D+00 -0.116973D+01 -0.168116D+01 -0.145130D+01 -0.189186D+01
                36            37            38            39            40 
      1  -0.145130D+01  0.212177D+01 -0.173414D+00 -0.738787D+00  0.132160D+01
      2  -0.189186D+01 -0.173414D+00 -0.146167D+01  0.143515D+01 -0.302424D+01
      3  -0.199715D+01 -0.738787D+00  0.143515D+01 -0.170959D-01  0.122923D+01
                41            42            43            44            45 
      1  -0.302424D+01  0.122923D+01 -0.106509D+01  0.183931D+01 -0.445919D+00
      2   0.461486D+01 -0.888577D+00  0.183931D+01 -0.112202D+01 -0.441087D+00
      3  -0.888577D+00  0.165588D+00 -0.445919D+00 -0.441087D+00  0.582766D+00
                46            47            48            49            50 
      1   0.447713D+01 -0.397831D+01  0.138700D+01 -0.560752D+01  0.409081D+01
      2  -0.397831D+01  0.302072D+01 -0.107138D+01  0.409081D+01 -0.109358D+02
      3   0.138700D+01 -0.107138D+01  0.941605D+00 -0.599371D+00  0.185859D+01
                51            52            53            54            55 
      1  -0.599371D+00  0.160276D+01 -0.847293D+00  0.198913D+01  0.625068D+01
      2   0.185859D+01 -0.847293D+00  0.134721D+01 -0.286865D+01  0.118892D+01
      3  -0.238094D+01  0.198913D+01 -0.286865D+01  0.221847D+01 -0.238967D+01
                56            57            58            59            60 
      1   0.118892D+01 -0.238967D+01 -0.167960D+01  0.363497D+01  0.438288D+00
      2   0.264278D+01 -0.510793D+00  0.363497D+01 -0.294291D+00 -0.703199D+00
      3  -0.510793D+00  0.150843D+01  0.438288D+00 -0.703199D+00  0.122048D-01
                61            62            63            64            65 
      1  -0.213848D+01 -0.920877D+00  0.180056D+01 -0.470544D+00 -0.712682D+00
      2  -0.920877D+00 -0.162851D+00  0.126418D+01 -0.712682D+00 -0.361570D+00
      3   0.180056D+01  0.126418D+01 -0.289666D+01  0.865973D+00  0.573798D-01
                66            67            68            69            70 
      1   0.865973D+00 -0.135624D+01 -0.362742D+00  0.148514D-01  0.108152D+01
      2   0.573798D-01 -0.362742D+00 -0.108626D+01  0.144667D+01  0.103371D+00
      3  -0.805605D+00  0.148514D-01  0.144667D+01 -0.169133D+01 -0.233643D+00
                71            72            73            74            75 
      1   0.103371D+00 -0.233643D+00 -0.316677D+00  0.395703D+00 -0.696788D+00
      2   0.210439D+01 -0.175294D+01  0.395703D+00  0.153074D+00  0.356596D-01
      3  -0.175294D+01  0.686714D+01 -0.696788D+00  0.356596D-01  0.816975D+00
                76            77            78            79            80 
      1   0.155878D+01  0.489762D+00 -0.109051D+00 -0.193211D+01 -0.116242D+00
      2   0.489762D+00  0.852929D-01 -0.883143D+00 -0.116242D+00 -0.104371D+01
      3  -0.109051D+00 -0.883143D+00  0.138147D+01  0.103441D+01  0.770956D-02
                81            82            83            84            85 
      1   0.103441D+01  0.315692D+00 -0.713889D+00  0.174189D+00 -0.257584D+01
      2   0.770956D-02 -0.713889D+00  0.456936D+00  0.975970D-01  0.150259D+01
      3  -0.720029D+01  0.174189D+00  0.975970D-01  0.211795D+00  0.212572D+00
                86            87            88            89            90 
      1   0.150259D+01  0.212572D+00  0.120449D+01 -0.453189D-01  0.369730D+00
      2  -0.672770D+01 -0.691541D+00 -0.453189D-01  0.361093D+00 -0.769493D+00
      3  -0.691541D+00 -0.875887D+00  0.369730D+00 -0.769493D+00 -0.393559D+00
                91            92            93            94            95 
      1  -0.227382D+01  0.167041D+01  0.955936D+00  0.397112D+01 -0.446972D+00
      2   0.167041D+01 -0.112745D+01 -0.875808D-01 -0.446972D+00  0.410554D+01
      3   0.955936D+00 -0.875808D-01 -0.343708D+00 -0.115881D+01 -0.871355D+00
                96            97            98            99           100 
      1  -0.115881D+01  0.109064D+00 -0.247586D+00  0.314372D+00 -0.667523D+01
      2  -0.871355D+00 -0.247586D+00 -0.905360D+00  0.832788D+00  0.389897D+00
      3   0.152087D+01  0.314372D+00  0.832788D+00 -0.142766D+01 -0.607756D+00
               101           102           103           104           105 
      1   0.389897D+00 -0.607756D+00  0.145271D+01 -0.166310D+01 -0.174773D+00
      2  -0.360370D+01 -0.283064D+00 -0.166310D+01  0.199193D+01  0.125084D+00
      3  -0.283064D+00 -0.756733D+00 -0.174773D+00  0.125084D+00  0.752525D+00
               106           107           108           109           110 
      1  -0.139655D+01 -0.141661D+00  0.430830D-01  0.992485D+00  0.882152D+00
      2  -0.141661D+00 -0.295805D+00  0.730591D+00  0.882152D+00  0.119775D+01
      3   0.430830D-01  0.730591D+00 -0.124977D+00  0.655976D+00  0.574929D+00
               111           112           113           114           115 
      1   0.655976D+00  0.892462D+00  0.767699D+00  0.449503D+00  0.122224D+01
      2   0.574929D+00  0.767699D+00  0.370681D+01  0.209947D+01  0.100382D+01
      3   0.159286D+01  0.449503D+00  0.209947D+01  0.242574D+01  0.125369D+01
               116           117           118           119           120 
      1   0.100382D+01  0.125369D+01 -0.111653D+01 -0.508749D+00  0.118296D+01
      2   0.344773D+01  0.311428D+01 -0.508749D+00 -0.347439D+00  0.797104D-01
      3   0.311428D+01  0.360764D+01  0.118296D+01  0.797104D-01 -0.115917D+01
               121           122           123           124           125 
      1  -0.105024D+01 -0.654733D+00  0.451785D+00  0.254310D+01  0.773122D+00
      2  -0.654733D+00 -0.849460D+00  0.123205D+01  0.773122D+00  0.215250D+01
      3   0.451785D+00  0.123205D+01 -0.296234D+01 -0.232579D+01 -0.248606D+01
               126 
      1  -0.232579D+01
      2  -0.248606D+01
      3   0.798302D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.289823D+00 -0.683108D-01  0.634141D+00  0.697432D+00 -0.399051D+01
      2   0.446755D+01 -0.160095D+01  0.667296D+00  0.339862D+00 -0.661287D+00
      3  -0.561848D+01  0.431445D+01  0.215203D+01  0.112304D+02  0.496073D+01
                 6             7             8             9            10 
      1  -0.410775D+01 -0.152280D+01  0.167159D+01  0.460683D+01 -0.785643D+00
      2   0.582409D+00 -0.943274D+01  0.116545D+01 -0.303392D+01 -0.412956D+01
      3   0.255815D-01  0.992459D+00 -0.997396D+00  0.566067D-01  0.128620D+02
                11            12            13            14            15 
      1   0.111612D+01 -0.145861D+01  0.285169D+01 -0.231032D+00 -0.816482D+01
      2   0.128208D+01  0.776664D+01 -0.118074D+01  0.137200D+01 -0.730549D+01
      3  -0.117648D+02 -0.139163D+01  0.894359D+01  0.332901D+01 -0.260064D+01
                16            17            18            19            20 
      1  -0.472062D+00  0.716219D+01 -0.159387D+01 -0.843333D-01  0.120437D+00
      2  -0.944327D+01 -0.769622D+01  0.206335D+02  0.101596D+02  0.487767D+00
      3   0.272180D+00 -0.591995D+01  0.785195D+01 -0.497764D+01 -0.805318D+01
                21            22            23            24            25 
      1  -0.605054D-01 -0.324415D+01 -0.126557D+01  0.150632D+01  0.852709D-01
      2   0.488881D+01  0.132667D-01 -0.497325D+00 -0.872108D+00 -0.442764D+01
      3  -0.129570D+01 -0.119191D+00  0.131522D+01  0.257354D+01 -0.161700D+01
                26            27            28            29            30 
      1   0.313930D+01  0.549420D+00 -0.176826D+00  0.493773D+00  0.213160D+01
      2   0.161109D+01 -0.310650D+01 -0.171032D+01 -0.447500D+00  0.276884D+01
      3   0.129349D+01 -0.792353D+00  0.176874D+02 -0.410139D+01  0.108734D+01
                31            32            33            34            35 
      1   0.185846D+01  0.606990D+01 -0.205272D+01  0.290170D+01  0.803521D+01
      2  -0.441976D+00 -0.437427D+00  0.302407D+00 -0.378012D+01  0.590227D-01
      3   0.160995D+01 -0.159439D+01 -0.115509D+01  0.785246D+00  0.149640D+00
                36            37            38            39            40 
      1   0.508185D+01  0.158142D+01  0.155328D+01 -0.286156D+01  0.177913D+01
      2  -0.550640D+00 -0.116103D+02  0.118756D+00 -0.408901D+01 -0.419463D+01
      3  -0.324915D+01  0.896259D+01  0.259502D+01 -0.456943D+00  0.636476D+01
                41            42            43            44            45 
      1   0.641570D+01  0.497336D+01 -0.100322D+00  0.590475D+01 -0.677954D+01
      2  -0.871143D+00  0.428528D+01 -0.144510D+02  0.155092D+01  0.643075D+01
      3  -0.131195D+02 -0.117509D+01  0.192207D+01 -0.258626D+01 -0.750111D+00
                46            47            48            49            50 
      1  -0.364694D+00  0.944584D+00  0.405232D+01  0.648939D+00 -0.283935D+01
      2   0.243975D+01 -0.889935D+00  0.641988D+01  0.443277D+01  0.263506D+01
      3   0.308132D+00 -0.824295D+01  0.154075D+01  0.423668D+01  0.213132D+02
                51            52            53            54            55 
      1  -0.923815D+01 -0.879519D-02  0.196565D+01  0.252033D+01  0.227328D+01
      2  -0.701728D+01  0.279313D+01 -0.555789D+01  0.307479D+01  0.228877D+01
      3  -0.267248D+01 -0.389151D-01 -0.162580D+01  0.549894D+01  0.537354D+01
                56            57            58            59            60 
      1  -0.489837D+01 -0.237038D+01 -0.489261D+01  0.220269D+01 -0.227135D+01
      2  -0.269162D+01  0.743551D+01 -0.591366D+00  0.770260D+00  0.138778D+00
      3  -0.146491D+02 -0.239054D+00 -0.115712D+02  0.522827D+01  0.320838D+01
                61            62            63            64            65 
      1  -0.101689D+01  0.313783D+01  0.206923D+01 -0.345730D+00 -0.650320D+00
      2   0.405739D+01  0.176230D+01 -0.812970D+01  0.882029D+00  0.243580D+00
      3  -0.166841D+01  0.243767D+01 -0.205197D+01 -0.106314D+00  0.200776D+00
                66            67            68            69            70 
      1  -0.875489D-01  0.379702D+00 -0.115141D+01 -0.537584D+00 -0.110425D+00
      2   0.137173D+00  0.104554D+01  0.946595D+00 -0.518844D+00 -0.326662D+01
      3   0.372258D+00  0.246734D+01  0.290244D+00 -0.812218D+00 -0.884524D+00
                71            72            73            74            75 
      1   0.338258D+01  0.719412D+00 -0.119565D+01 -0.698196D+00  0.421678D+00
      2  -0.752019D+00  0.270108D+01  0.164147D+01  0.360489D+00  0.421387D+00
      3  -0.344920D+00  0.597640D+00  0.309048D+00 -0.154604D+01  0.270455D+00
                76            77            78            79            80 
      1  -0.776800D+00 -0.760293D+00  0.703011D+00  0.783305D+00  0.270180D+01
      2   0.158966D+01  0.121905D+01 -0.126658D+01 -0.510959D+01 -0.314217D+00
      3   0.403085D+00  0.511794D-02 -0.683652D+00  0.107081D+01 -0.367629D+00
                81            82            83            84            85 
      1  -0.507323D+01  0.114439D+01 -0.616448D+00  0.685107D+00 -0.164613D+01
      2   0.675850D+01  0.920524D-01 -0.105961D+00  0.134011D+01 -0.145871D+01
      3  -0.577845D+00 -0.312895D+01 -0.116075D+01 -0.658979D+00  0.525214D+01
                86            87            88            89            90 
      1   0.400509D+01 -0.215414D+01  0.796019D+00 -0.179022D+00 -0.383002D-01
      2   0.159077D+01  0.430402D+00 -0.783812D+00  0.272533D+00  0.467067D+00
      3  -0.535523D+01 -0.514807D+00 -0.162638D+01  0.322051D+00 -0.851044D+00
                91            92            93            94            95 
      1  -0.369361D+01  0.418872D+01  0.229215D+00  0.483016D+01 -0.380726D+01
      2  -0.288200D+01  0.224788D+01 -0.173816D+01  0.934611D+00 -0.345897D+01
      3  -0.875129D+01  0.876369D+01  0.148617D+01  0.112822D+02 -0.130829D+02
                96            97            98            99           100 
      1  -0.212628D+01 -0.196363D-02  0.751224D+00  0.126958D+01  0.188522D+01
      2   0.294200D+01 -0.172468D+01  0.203627D+01 -0.771364D+00  0.131287D+01
      3  -0.400225D+00  0.132200D+01  0.317435D+00 -0.108004D+01 -0.221649D+02
               101           102           103           104           105 
      1  -0.424974D+00  0.259213D+01  0.204774D-01  0.792597D+00 -0.120774D+01
      2  -0.442173D+00  0.611026D+00 -0.963976D-02  0.425785D+00 -0.116013D+01
      3  -0.276751D+01 -0.186523D+01  0.266752D+01 -0.197059D+01 -0.605827D+00
               106           107           108           109           110 
      1   0.881744D-01 -0.272083D-01  0.600168D+00 -0.666098D+00 -0.123194D+01
      2  -0.172753D+01 -0.138524D+01 -0.273720D+00 -0.119967D+00  0.410361D+00
      3  -0.406685D+01 -0.306247D+00  0.103983D+01  0.147747D+01  0.518687D+00
               111           112           113           114           115 
      1  -0.373430D+01 -0.651325D+00 -0.307616D+01 -0.537551D+01 -0.201194D+01
      2   0.907767D+00 -0.481558D+00  0.370877D+00  0.745530D+00 -0.161322D+01
      3   0.211340D+00  0.282687D+01 -0.371371D-01  0.251163D-01  0.281079D+01
               116           117           118           119           120 
      1  -0.378066D+01 -0.702604D+01  0.138439D+00  0.171644D+00 -0.173290D+00
      2   0.598392D+00  0.122761D+01 -0.409895D+01 -0.161510D+00  0.440975D+01
      3   0.618933D+00  0.155278D+01 -0.181813D+01 -0.172186D+01 -0.239836D-01
               121           122           123           124           125 
      1  -0.587967D+00 -0.117566D+01 -0.189364D+01  0.176316D+00  0.374976D+01
      2   0.290373D-02 -0.340425D+01  0.871362D+01  0.351145D+01  0.706407D+01
      3  -0.195884D+00 -0.169654D+01  0.352013D+01  0.726521D+00  0.700898D+01
               126 
      1   0.190532D+01
      2  -0.241602D+02
      3  -0.724523D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.448978D+02  0.494507D+01  0.213227D+01  0.959715D+01  0.140089D+02
      2   0.218686D+02 -0.265008D+01 -0.202316D+01 -0.337059D+01 -0.145148D+02
      3   0.230293D+02 -0.229499D+01 -0.109119D+00 -0.622656D+01  0.505864D+00
      4   0.951555D+00 -0.858533D+01 -0.106302D+01  0.108634D+02 -0.274400D+01
      5  -0.556240D+00 -0.157988D+01 -0.500650D+01  0.171884D+01 -0.178921D+00
      6   0.257679D+01  0.689735D+00  0.188781D+00  0.299059D+00  0.330564D+00
                 6             7             8             9            10 
      1  -0.603396D-01  0.946373D+01  0.165278D+00  0.102152D+02  0.989517D+02
      2  -0.246539D+01 -0.542581D+01 -0.107924D+01  0.187332D+01 -0.485244D+02
      3   0.252573D+01 -0.403793D+01  0.913964D+00 -0.120886D+02 -0.504272D+02
      4  -0.308036D-01  0.477022D+01  0.267135D+01  0.240036D+01 -0.278096D-02
      5   0.109076D+01  0.451294D+01  0.432695D+00 -0.328906D+01  0.569553D+01
      6   0.340563D+01  0.986551D+00  0.160579D+01 -0.972236D+00  0.104346D+01
                11            12            13            14            15 
      1  -0.919503D+01  0.220039D+01 -0.190166D+02  0.119245D+01 -0.337471D+01
      2   0.714744D+01 -0.226955D+01  0.156610D+02  0.161684D+02  0.156519D+01
      3   0.204759D+01  0.691619D-01  0.335560D+01 -0.173608D+02  0.180952D+01
      4   0.273430D+02  0.426087D+01  0.309116D+02  0.381473D+01  0.610058D+01
      5   0.362323D+01  0.157317D+02  0.565177D+00  0.649326D+01 -0.132060D+02
      6   0.710374D+00  0.714796D+00  0.230565D+01  0.290381D+01  0.102005D+02
                16            17            18            19            20 
      1   0.112385D+01 -0.152537D+01  0.404837D+01  0.513441D+00  0.201637D+01
      2  -0.487166D+01 -0.180075D+01 -0.106389D+02  0.210574D+01  0.866664D+00
      3   0.374781D+01  0.332612D+01  0.659055D+01 -0.261918D+01 -0.288304D+01
      4   0.343705D+01  0.951635D+01 -0.119574D+02  0.610606D+00  0.717270D+01
      5   0.246079D+02 -0.120451D+02  0.384202D+02  0.527503D+01 -0.346122D+00
      6   0.189326D-01  0.126213D+02  0.977969D+01  0.607046D+00 -0.186291D+01
                21            22            23            24            25 
      1   0.156548D+01 -0.401148D+01  0.475477D+01 -0.488664D+01 -0.838958D+01
      2  -0.225725D+01  0.275232D+01 -0.402187D+01 -0.271440D+01  0.226860D+01
      3   0.691766D+00  0.125916D+01 -0.732898D+00  0.760105D+01  0.612097D+01
      4  -0.133035D+01 -0.701549D+01 -0.604230D+01  0.778022D+00 -0.503792D+01
      5   0.469154D+01 -0.100695D+00  0.626734D+00 -0.101630D+01  0.286159D+00
      6  -0.143021D+00  0.237929D+01  0.617108D+00 -0.874182D+01 -0.139645D+01
                26            27            28            29            30 
      1  -0.508446D+01  0.298037D+01  0.396412D+01 -0.314714D+01 -0.242972D+01
      2  -0.289441D+01  0.102252D+02 -0.412548D+01  0.478827D+01  0.249817D+01
      3   0.797887D+01 -0.132056D+02  0.161355D+00 -0.164114D+01 -0.684549D-01
      4  -0.370192D+01  0.735854D-01  0.734990D+01 -0.352135D+01 -0.155657D+01
      5   0.124117D+01 -0.101618D+01 -0.138159D+01 -0.171848D+01  0.478375D+01
      6   0.155978D+01  0.390972D+01 -0.813454D+00 -0.390517D+00 -0.539478D+01
                31            32            33            34            35 
      1   0.151361D+01 -0.130788D+02  0.614914D+01  0.183904D+01  0.785001D+01
      2   0.616475D+00  0.219404D+02 -0.511608D+01  0.431786D+00 -0.731112D+01
      3  -0.213008D+01 -0.886162D+01 -0.103306D+01 -0.227083D+01 -0.538893D+00
      4   0.221454D+01  0.445292D+01 -0.304037D+01 -0.852714D+00 -0.236558D+01
      5  -0.158958D+01 -0.164973D+01 -0.823099D+00  0.233314D+01 -0.131759D+01
      6  -0.500524D+01 -0.911134D+01  0.904961D+00 -0.625588D+01 -0.665025D+01
                36            37            38            39            40 
      1   0.395876D+01 -0.500797D+01 -0.845394D+01 -0.120671D+01  0.786673D+01
      2  -0.740960D+01 -0.806746D+00  0.106305D+02 -0.402552D+01 -0.103872D+01
      3   0.345085D+01  0.581471D+01 -0.217657D+01  0.523223D+01 -0.682800D+01
      4  -0.394236D+01  0.428399D+01 -0.174020D+02  0.599929D+01 -0.266935D+02
      5  -0.311277D+01 -0.291418D+01  0.757637D+01 -0.936053D+01  0.138303D+02
      6  -0.115037D+02  0.862421D+00 -0.364244D-01  0.318115D+01 -0.631738D+00
                41            42            43            44            45 
      1  -0.906256D+00  0.434394D+00  0.127407D+01  0.653904D+01 -0.324686D+01
      2  -0.124657D+02 -0.619227D+01 -0.246942D+01  0.832909D+00 -0.144132D+01
      3   0.133720D+02  0.575788D+01  0.119535D+01 -0.737195D+01  0.468818D+01
      4   0.263429D+02 -0.355638D+01  0.149613D+02  0.246564D+01  0.220543D+01
      5  -0.502822D+01  0.754574D+01 -0.262816D+01  0.153939D+01  0.588492D+01
      6   0.485625D+01 -0.844609D+01  0.135076D+01  0.297186D+01  0.527742D+01
                46            47            48            49            50 
      1   0.249081D+02 -0.101566D+02  0.356460D+01 -0.129819D+02 -0.105466D+02
      2  -0.831451D+01 -0.180929D+01 -0.240895D+01 -0.116780D+01  0.330090D+02
      3  -0.165936D+02  0.119659D+02 -0.115565D+01  0.141497D+02 -0.224624D+02
      4  -0.267411D+02  0.273605D+02 -0.616295D+01  0.337503D+02 -0.535235D+02
      5   0.101180D+02 -0.702865D+01  0.129340D+02 -0.722525D+01  0.106727D+02
      6  -0.257662D+01  0.221208D+01 -0.566894D+01  0.377467D+01 -0.594670D+01
                51            52            53            54            55 
      1   0.262707D+01  0.418072D+01  0.828688D+00 -0.113025D+01  0.401291D+02
      2  -0.859760D+00 -0.205620D+01 -0.108157D+01 -0.103348D+01 -0.241467D+02
      3  -0.176731D+01 -0.212451D+01  0.252881D+00  0.216374D+01 -0.159824D+02
      4   0.822462D+01 -0.678532D+01  0.572344D+01 -0.142350D+02  0.173156D+02
      5  -0.147677D+02  0.150436D+02 -0.143537D+02  0.109675D+02 -0.138629D+02
      6   0.138565D+02 -0.659318D+01  0.120174D+02 -0.622828D+01 -0.254466D+01
                56            57            58            59            60 
      1   0.533781D+01 -0.712315D+01 -0.626949D+01  0.106571D+02  0.322624D+01
      2  -0.641460D+00  0.915178D+01  0.694824D+01 -0.261422D+01 -0.546118D+00
      3  -0.469635D+01 -0.202863D+01 -0.678744D+00 -0.804292D+01 -0.268012D+01
      4   0.194864D+02 -0.521402D+01  0.198721D+02  0.669901D+01 -0.285334D+01
      5  -0.429376D+01  0.166048D+02 -0.118385D+01 -0.432566D+01  0.120519D+01
      6  -0.160258D+01  0.390870D+01 -0.827195D+00 -0.207196D+01  0.719987D+01
                61            62            63            64            65 
      1  -0.282539D+01 -0.197289D+01  0.192645D+01 -0.129740D+00 -0.419258D-01
      2   0.425196D+01  0.155393D+01 -0.113983D+02 -0.338556D+01 -0.831246D+00
      3  -0.142657D+01  0.418962D+00  0.947186D+01  0.351530D+01  0.873172D+00
      4  -0.725578D+01 -0.568917D+01  0.684563D+01  0.328609D+00  0.834524D+00
      5   0.160899D+02  0.610930D+01 -0.181574D+02 -0.106014D+01 -0.126178D+01
      6   0.217800D+01  0.547574D+01 -0.377189D+01 -0.144083D+01 -0.503840D+00
                66            67            68            69            70 
      1   0.871353D+00  0.230885D-01 -0.476419D+01  0.420357D+01  0.189645D+01
      2   0.981115D+00 -0.100178D+01  0.136210D+00  0.194803D+01  0.414030D+00
      3  -0.185247D+01  0.978688D+00  0.462798D+01 -0.615160D+01 -0.231048D+01
      4  -0.736614D+00  0.280727D+01  0.592734D+00  0.189863D-01 -0.743034D+00
      5   0.470020D+01 -0.142091D+01 -0.485633D-02  0.136143D+00  0.438029D+01
      6   0.197979D+00 -0.900513D+00 -0.443879D+01  0.787481D+01  0.901639D+00
                71            72            73            74            75 
      1   0.323779D+01 -0.171730D+02  0.324661D+01 -0.547914D+00  0.212673D+01
      2   0.415782D+01 -0.133677D+02 -0.429723D+01  0.915180D-01  0.787777D+00
      3  -0.739561D+01  0.305407D+02  0.105061D+01  0.456396D+00 -0.291450D+01
      4   0.919470D+00 -0.332480D+00 -0.181889D+00  0.143469D+01  0.681306D+00
      5  -0.462374D+00  0.156697D+01 -0.116245D+01  0.527075D-02  0.517872D+01
      6   0.578803D+01 -0.654492D+01 -0.263359D+00 -0.553364D+00 -0.346377D+00
                76            77            78            79            80 
      1  -0.333925D+01 -0.438593D+01  0.247100D+01  0.586009D+01 -0.133063D+00
      2   0.141087D+01  0.191412D+01  0.153802D+01 -0.648334D+00  0.126875D+01
      3   0.192838D+01  0.247181D+01 -0.400902D+01 -0.521176D+01 -0.113568D+01
      4  -0.425608D+00 -0.457012D+00  0.121416D+01  0.160348D+01  0.102622D+01
      5   0.990631D-01  0.916446D+00 -0.152883D+01  0.248027D+01 -0.563873D-01
      6  -0.544108D+00 -0.655876D+00  0.405254D+01 -0.878235D+00  0.395212D+01
                81            82            83            84            85 
      1  -0.198205D+02  0.168327D+01  0.243404D+01  0.646717D-01  0.965725D+01
      2  -0.883738D+01  0.165103D+01 -0.288242D+01  0.268033D+00 -0.854107D+01
      3   0.286579D+02 -0.333430D+01  0.448378D+00 -0.332705D+00 -0.111617D+01
      4  -0.151186D+01 -0.110299D+01  0.585047D+01  0.572579D+00  0.251921D+01
      5   0.718874D+01 -0.357337D+00  0.111199D+01  0.208621D+01  0.590156D+00
      6   0.421255D+01  0.201810D-01 -0.684788D+00 -0.496939D+00 -0.115103D+01
                86            87            88            89            90 
      1  -0.215333D+02 -0.282648D+01 -0.207598D+01  0.390586D+00 -0.448938D+01
      2   0.291055D+02  0.211989D+01  0.183929D+01 -0.954721D+00  0.227124D+01
      3  -0.757221D+01  0.706594D+00  0.236684D+00  0.564135D+00  0.221813D+01
      4   0.506608D+01  0.272608D+00  0.163331D+00 -0.635907D+00  0.118780D+00
      5  -0.129428D-01  0.399387D+00  0.800095D+00  0.506653D+00  0.258524D+00
      6   0.494175D+01  0.440766D+01 -0.158965D+01  0.472724D+01  0.781431D+00
                91            92            93            94            95 
      1  -0.128084D+02  0.543799D+01  0.191842D+01  0.135050D+02 -0.866985D+01
      2   0.100292D+02 -0.205604D+01 -0.334793D+01 -0.768574D+01  0.947931D+01
      3   0.277923D+01 -0.338195D+01  0.142951D+01 -0.581929D+01 -0.809455D+00
      4   0.190182D+01 -0.278100D+01  0.122106D+01  0.382462D+01  0.144136D+02
      5   0.377405D+01  0.349263D-01 -0.405778D+01 -0.462690D+01 -0.283457D+01
      6   0.186347D+01 -0.374145D+00  0.594229D+00 -0.281402D+01 -0.453974D+01
                96            97            98            99           100 
      1  -0.689941D+00  0.163375D+01  0.261141D+01 -0.310321D+01  0.538480D+01
      2   0.793271D+00 -0.121523D+01 -0.212778D+01  0.108252D+01  0.809023D+00
      3  -0.103330D+00 -0.418514D+00 -0.483630D+00  0.202070D+01 -0.619383D+01
      4  -0.490226D+01 -0.285163D+00 -0.230547D+01  0.230362D+01 -0.119621D+02
      5   0.602447D+01  0.172651D+01  0.239170D+01 -0.220846D+01 -0.193507D+01
      6   0.370080D+01  0.351403D+00  0.379209D+01 -0.401044D+01 -0.645826D+00
               101           102           103           104           105 
      1   0.966009D+01  0.219178D+01  0.315653D+01 -0.220833D+01 -0.316859D+00
      2  -0.134590D+02 -0.713147D+00 -0.596053D+01  0.610419D+01 -0.132105D+00
      3   0.379892D+01 -0.147863D+01  0.280400D+01 -0.389586D+01  0.448964D+00
      4   0.861653D+01 -0.974007D+00  0.817924D+01 -0.736161D+01 -0.368452D+00
      5   0.383221D+00 -0.435472D+00  0.844350D+00 -0.748517D+00 -0.172769D+01
      6  -0.206792D+01 -0.417194D+01 -0.137139D+01  0.991510D+00  0.265222D+01
               106           107           108           109           110 
      1  -0.128910D+00  0.647347D+00 -0.173529D+01 -0.139579D+01 -0.274854D+01
      2  -0.109538D+00 -0.101348D+01  0.716050D+00  0.159198D+01  0.285788D+01
      3   0.238447D+00  0.366137D+00  0.101924D+01 -0.196195D+00 -0.109335D+00
      4  -0.203185D+01 -0.488629D+00 -0.150284D+01  0.306338D+01  0.519894D+01
      5   0.144430D+01 -0.147810D+01 -0.705005D+00  0.222230D+01  0.292442D+01
      6   0.663519D-01  0.338965D+01 -0.420410D+00  0.366906D+01  0.461394D+01
               111           112           113           114           115 
      1  -0.203591D+01 -0.218973D+01 -0.127446D+02 -0.805204D+01 -0.328543D+01
      2   0.822320D+00  0.256205D+01  0.144719D+02  0.776598D+01  0.162172D+01
      3   0.121359D+01 -0.372318D+00 -0.172736D+01  0.286060D+00  0.166371D+01
      4   0.403066D+01  0.459031D+01  0.341896D+01  0.240937D+01  0.416982D+01
      5   0.408222D+01  0.132584D+01  0.204973D+01  0.150627D+01  0.393582D+01
      6   0.685120D+01  0.300868D+01  0.145054D+02  0.141870D+02  0.594970D+01
               116           117           118           119           120 
      1  -0.124584D+02 -0.129170D+02  0.652200D+01  0.335523D+01 -0.721871D+01
      2   0.101458D+02  0.600042D+01 -0.498658D+01 -0.150048D+01  0.422555D+01
      3   0.231265D+01  0.691659D+01 -0.153542D+01 -0.185476D+01  0.299316D+01
      4   0.419849D+01  0.465429D+01  0.335700D+01  0.422193D+01 -0.210561D+01
      5   0.289344D+01  0.411015D+01 -0.638883D+01 -0.180815D+01  0.119629D+02
      6   0.180109D+02  0.185720D+02 -0.235768D+01 -0.149634D+00  0.585173D+00
               121           122           123           124           125 
      1   0.304128D+01 -0.192884D+01  0.268052D+01 -0.887717D+01  0.489005D+00
      2  -0.228920D+01  0.159430D+01 -0.874096D+00  0.765805D+01  0.188880D+01
      3  -0.752079D+00  0.334540D+00 -0.180643D+01  0.121912D+01 -0.237781D+01
      4   0.539945D+01  0.449914D+01 -0.680061D+01 -0.611340D+01 -0.113343D+02
      5  -0.282657D+01 -0.597544D+01  0.151617D+02  0.157848D+02  0.137705D+02
      6  -0.105598D+01 -0.475943D+01  0.864119D+01  0.408167D+01  0.596835D+01
               126 
      1  -0.211092D+01
      2  -0.106392D+02
      3   0.127501D+02
      4   0.148802D+02
      5  -0.424420D+02
      6  -0.114583D+02
 Leave Link  716 at Mon Aug 16 21:28:11 2021, MaxMem=  5637144576 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.907975D+02 -0.828389D+00 -0.253388D+01
      2  -0.828389D+00  0.752300D+02 -0.237739D+01
      3  -0.253388D+01 -0.237739D+01  0.638958D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.391850D+01  0.125914D+01 -0.131159D+01
      2   0.121496D+00 -0.834835D+01 -0.282742D+02
      3   0.837192D+01  0.142906D+02  0.640078D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.928553D+02 -0.177690D+02 -0.154553D+02
      2   0.533876D+02  0.133017D+02  0.500117D+01
      3   0.394677D+02  0.446728D+01  0.104541D+02
      4  -0.207364D+02 -0.103399D+02 -0.177253D+02
      5  -0.604982D+01 -0.186318D+02 -0.441799D+02
      6  -0.445450D+01  0.122647D+02  0.211301D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.962142D+01 -0.204331D+01 -0.116809D+01 -0.449312D+01 -0.203926D+01
      2  -0.204331D+01  0.669421D-01  0.209268D+00 -0.203926D+01  0.377228D+01
      3  -0.116809D+01  0.209268D+00 -0.476333D+00 -0.517906D+00 -0.429648D-01
                 6             7             8             9            10 
      1  -0.517906D+00 -0.379417D+01 -0.224477D+00 -0.137604D+01 -0.164963D+02
      2  -0.429648D-01 -0.224477D+00 -0.109082D+01 -0.979965D+00  0.188766D+01
      3  -0.152283D+01 -0.137604D+01 -0.979965D+00  0.467518D+01 -0.415113D+00
                11            12            13            14            15 
      1   0.188766D+01 -0.415113D+00  0.419843D+01 -0.301206D+01  0.460223D-01
      2  -0.243877D+01 -0.443086D+00 -0.301206D+01  0.525023D+00 -0.868534D+00
      3  -0.443086D+00 -0.106909D+01  0.460223D-01 -0.868534D+00  0.285384D+01
                16            17            18            19            20 
      1  -0.124242D+01 -0.305939D+00 -0.235028D+01 -0.153965D+01  0.130114D+01
      2  -0.305939D+00 -0.174266D+01  0.239395D+01  0.130114D+01  0.651921D+00
      3  -0.235028D+01  0.239395D+01 -0.702594D+01  0.108749D+01 -0.233452D+00
                21            22            23            24            25 
      1   0.108749D+01  0.460613D+01  0.569507D+00  0.387554D+00  0.436475D+01
      2  -0.233452D+00  0.569507D+00 -0.166029D+01 -0.642819D+00 -0.200858D+00
      3   0.842631D+00  0.387554D+00 -0.642819D+00  0.200226D+01  0.137799D+01
                26            27            28            29            30 
      1  -0.200858D+00  0.137799D+01  0.510956D+01  0.414470D+00 -0.293319D+00
      2  -0.330531D+00  0.284655D+01  0.414470D+00  0.115047D+01  0.139661D+00
      3   0.284655D+01 -0.486799D+01 -0.293319D+00  0.139661D+00 -0.128656D+01
                31            32            33            34            35 
      1  -0.123868D+01  0.147776D+00 -0.669893D+00 -0.559096D+00 -0.669373D+00
      2   0.147776D+00  0.275208D+01 -0.116973D+01 -0.669373D+00 -0.271917D+01
      3  -0.669893D+00 -0.116973D+01 -0.168116D+01 -0.145130D+01 -0.189186D+01
                36            37            38            39            40 
      1  -0.145130D+01  0.212177D+01 -0.173414D+00 -0.738787D+00  0.132160D+01
      2  -0.189186D+01 -0.173414D+00 -0.146167D+01  0.143515D+01 -0.302424D+01
      3  -0.199715D+01 -0.738787D+00  0.143515D+01 -0.170959D-01  0.122923D+01
                41            42            43            44            45 
      1  -0.302424D+01  0.122923D+01 -0.106509D+01  0.183931D+01 -0.445919D+00
      2   0.461486D+01 -0.888577D+00  0.183931D+01 -0.112202D+01 -0.441087D+00
      3  -0.888577D+00  0.165588D+00 -0.445919D+00 -0.441087D+00  0.582766D+00
                46            47            48            49            50 
      1   0.447713D+01 -0.397831D+01  0.138700D+01 -0.560752D+01  0.409081D+01
      2  -0.397831D+01  0.302072D+01 -0.107138D+01  0.409081D+01 -0.109358D+02
      3   0.138700D+01 -0.107138D+01  0.941605D+00 -0.599371D+00  0.185859D+01
                51            52            53            54            55 
      1  -0.599371D+00  0.160276D+01 -0.847293D+00  0.198913D+01  0.625068D+01
      2   0.185859D+01 -0.847293D+00  0.134721D+01 -0.286865D+01  0.118892D+01
      3  -0.238094D+01  0.198913D+01 -0.286865D+01  0.221847D+01 -0.238967D+01
                56            57            58            59            60 
      1   0.118892D+01 -0.238967D+01 -0.167960D+01  0.363497D+01  0.438288D+00
      2   0.264278D+01 -0.510793D+00  0.363497D+01 -0.294291D+00 -0.703199D+00
      3  -0.510793D+00  0.150843D+01  0.438288D+00 -0.703199D+00  0.122048D-01
                61            62            63            64            65 
      1  -0.213848D+01 -0.920877D+00  0.180056D+01 -0.470544D+00 -0.712682D+00
      2  -0.920877D+00 -0.162851D+00  0.126418D+01 -0.712682D+00 -0.361570D+00
      3   0.180056D+01  0.126418D+01 -0.289666D+01  0.865973D+00  0.573798D-01
                66            67            68            69            70 
      1   0.865973D+00 -0.135624D+01 -0.362742D+00  0.148514D-01  0.108152D+01
      2   0.573798D-01 -0.362742D+00 -0.108626D+01  0.144667D+01  0.103371D+00
      3  -0.805605D+00  0.148514D-01  0.144667D+01 -0.169133D+01 -0.233643D+00
                71            72            73            74            75 
      1   0.103371D+00 -0.233643D+00 -0.316677D+00  0.395703D+00 -0.696788D+00
      2   0.210439D+01 -0.175294D+01  0.395703D+00  0.153074D+00  0.356596D-01
      3  -0.175294D+01  0.686714D+01 -0.696788D+00  0.356596D-01  0.816975D+00
                76            77            78            79            80 
      1   0.155878D+01  0.489762D+00 -0.109051D+00 -0.193211D+01 -0.116242D+00
      2   0.489762D+00  0.852929D-01 -0.883143D+00 -0.116242D+00 -0.104371D+01
      3  -0.109051D+00 -0.883143D+00  0.138147D+01  0.103441D+01  0.770956D-02
                81            82            83            84            85 
      1   0.103441D+01  0.315692D+00 -0.713889D+00  0.174189D+00 -0.257584D+01
      2   0.770956D-02 -0.713889D+00  0.456936D+00  0.975970D-01  0.150259D+01
      3  -0.720029D+01  0.174189D+00  0.975970D-01  0.211795D+00  0.212572D+00
                86            87            88            89            90 
      1   0.150259D+01  0.212572D+00  0.120449D+01 -0.453189D-01  0.369730D+00
      2  -0.672770D+01 -0.691541D+00 -0.453189D-01  0.361093D+00 -0.769493D+00
      3  -0.691541D+00 -0.875887D+00  0.369730D+00 -0.769493D+00 -0.393559D+00
                91            92            93            94            95 
      1  -0.227382D+01  0.167041D+01  0.955936D+00  0.397112D+01 -0.446972D+00
      2   0.167041D+01 -0.112745D+01 -0.875808D-01 -0.446972D+00  0.410554D+01
      3   0.955936D+00 -0.875808D-01 -0.343708D+00 -0.115881D+01 -0.871355D+00
                96            97            98            99           100 
      1  -0.115881D+01  0.109064D+00 -0.247586D+00  0.314372D+00 -0.667523D+01
      2  -0.871355D+00 -0.247586D+00 -0.905360D+00  0.832788D+00  0.389897D+00
      3   0.152087D+01  0.314372D+00  0.832788D+00 -0.142766D+01 -0.607756D+00
               101           102           103           104           105 
      1   0.389897D+00 -0.607756D+00  0.145271D+01 -0.166310D+01 -0.174773D+00
      2  -0.360370D+01 -0.283064D+00 -0.166310D+01  0.199193D+01  0.125084D+00
      3  -0.283064D+00 -0.756733D+00 -0.174773D+00  0.125084D+00  0.752525D+00
               106           107           108           109           110 
      1  -0.139655D+01 -0.141661D+00  0.430830D-01  0.992485D+00  0.882152D+00
      2  -0.141661D+00 -0.295805D+00  0.730591D+00  0.882152D+00  0.119775D+01
      3   0.430830D-01  0.730591D+00 -0.124977D+00  0.655976D+00  0.574929D+00
               111           112           113           114           115 
      1   0.655976D+00  0.892462D+00  0.767699D+00  0.449503D+00  0.122224D+01
      2   0.574929D+00  0.767699D+00  0.370681D+01  0.209947D+01  0.100382D+01
      3   0.159286D+01  0.449503D+00  0.209947D+01  0.242574D+01  0.125369D+01
               116           117           118           119           120 
      1   0.100382D+01  0.125369D+01 -0.111653D+01 -0.508749D+00  0.118296D+01
      2   0.344773D+01  0.311428D+01 -0.508749D+00 -0.347439D+00  0.797104D-01
      3   0.311428D+01  0.360764D+01  0.118296D+01  0.797104D-01 -0.115917D+01
               121           122           123           124           125 
      1  -0.105024D+01 -0.654733D+00  0.451785D+00  0.254310D+01  0.773122D+00
      2  -0.654733D+00 -0.849460D+00  0.123205D+01  0.773122D+00  0.215250D+01
      3   0.451785D+00  0.123205D+01 -0.296234D+01 -0.232579D+01 -0.248606D+01
               126 
      1  -0.232579D+01
      2  -0.248606D+01
      3   0.798302D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.289823D+00 -0.683108D-01  0.634141D+00  0.697432D+00 -0.399051D+01
      2   0.446755D+01 -0.160095D+01  0.667296D+00  0.339862D+00 -0.661287D+00
      3  -0.561848D+01  0.431445D+01  0.215203D+01  0.112304D+02  0.496073D+01
                 6             7             8             9            10 
      1  -0.410775D+01 -0.152280D+01  0.167159D+01  0.460683D+01 -0.785643D+00
      2   0.582409D+00 -0.943274D+01  0.116545D+01 -0.303392D+01 -0.412956D+01
      3   0.255815D-01  0.992459D+00 -0.997396D+00  0.566067D-01  0.128620D+02
                11            12            13            14            15 
      1   0.111612D+01 -0.145861D+01  0.285169D+01 -0.231032D+00 -0.816482D+01
      2   0.128208D+01  0.776664D+01 -0.118074D+01  0.137200D+01 -0.730549D+01
      3  -0.117648D+02 -0.139163D+01  0.894359D+01  0.332901D+01 -0.260064D+01
                16            17            18            19            20 
      1  -0.472062D+00  0.716219D+01 -0.159387D+01 -0.843333D-01  0.120437D+00
      2  -0.944327D+01 -0.769622D+01  0.206335D+02  0.101596D+02  0.487767D+00
      3   0.272180D+00 -0.591995D+01  0.785195D+01 -0.497764D+01 -0.805318D+01
                21            22            23            24            25 
      1  -0.605054D-01 -0.324415D+01 -0.126557D+01  0.150632D+01  0.852709D-01
      2   0.488881D+01  0.132667D-01 -0.497325D+00 -0.872108D+00 -0.442764D+01
      3  -0.129570D+01 -0.119191D+00  0.131522D+01  0.257354D+01 -0.161700D+01
                26            27            28            29            30 
      1   0.313930D+01  0.549420D+00 -0.176826D+00  0.493773D+00  0.213160D+01
      2   0.161109D+01 -0.310650D+01 -0.171032D+01 -0.447500D+00  0.276884D+01
      3   0.129349D+01 -0.792353D+00  0.176874D+02 -0.410139D+01  0.108734D+01
                31            32            33            34            35 
      1   0.185846D+01  0.606990D+01 -0.205272D+01  0.290170D+01  0.803521D+01
      2  -0.441976D+00 -0.437427D+00  0.302407D+00 -0.378012D+01  0.590227D-01
      3   0.160995D+01 -0.159439D+01 -0.115509D+01  0.785246D+00  0.149640D+00
                36            37            38            39            40 
      1   0.508185D+01  0.158142D+01  0.155328D+01 -0.286156D+01  0.177913D+01
      2  -0.550640D+00 -0.116103D+02  0.118756D+00 -0.408901D+01 -0.419463D+01
      3  -0.324915D+01  0.896259D+01  0.259502D+01 -0.456943D+00  0.636476D+01
                41            42            43            44            45 
      1   0.641570D+01  0.497336D+01 -0.100322D+00  0.590475D+01 -0.677954D+01
      2  -0.871143D+00  0.428528D+01 -0.144510D+02  0.155092D+01  0.643075D+01
      3  -0.131195D+02 -0.117509D+01  0.192207D+01 -0.258626D+01 -0.750111D+00
                46            47            48            49            50 
      1  -0.364694D+00  0.944584D+00  0.405232D+01  0.648939D+00 -0.283935D+01
      2   0.243975D+01 -0.889935D+00  0.641988D+01  0.443277D+01  0.263506D+01
      3   0.308132D+00 -0.824295D+01  0.154075D+01  0.423668D+01  0.213132D+02
                51            52            53            54            55 
      1  -0.923815D+01 -0.879519D-02  0.196565D+01  0.252033D+01  0.227328D+01
      2  -0.701728D+01  0.279313D+01 -0.555789D+01  0.307479D+01  0.228877D+01
      3  -0.267248D+01 -0.389151D-01 -0.162580D+01  0.549894D+01  0.537354D+01
                56            57            58            59            60 
      1  -0.489837D+01 -0.237038D+01 -0.489261D+01  0.220269D+01 -0.227135D+01
      2  -0.269162D+01  0.743551D+01 -0.591366D+00  0.770260D+00  0.138778D+00
      3  -0.146491D+02 -0.239054D+00 -0.115712D+02  0.522827D+01  0.320838D+01
                61            62            63            64            65 
      1  -0.101689D+01  0.313783D+01  0.206923D+01 -0.345730D+00 -0.650320D+00
      2   0.405739D+01  0.176230D+01 -0.812970D+01  0.882029D+00  0.243580D+00
      3  -0.166841D+01  0.243767D+01 -0.205197D+01 -0.106314D+00  0.200776D+00
                66            67            68            69            70 
      1  -0.875489D-01  0.379702D+00 -0.115141D+01 -0.537584D+00 -0.110425D+00
      2   0.137173D+00  0.104554D+01  0.946595D+00 -0.518844D+00 -0.326662D+01
      3   0.372258D+00  0.246734D+01  0.290244D+00 -0.812218D+00 -0.884524D+00
                71            72            73            74            75 
      1   0.338258D+01  0.719412D+00 -0.119565D+01 -0.698196D+00  0.421678D+00
      2  -0.752019D+00  0.270108D+01  0.164147D+01  0.360489D+00  0.421387D+00
      3  -0.344920D+00  0.597640D+00  0.309048D+00 -0.154604D+01  0.270455D+00
                76            77            78            79            80 
      1  -0.776800D+00 -0.760293D+00  0.703011D+00  0.783305D+00  0.270180D+01
      2   0.158966D+01  0.121905D+01 -0.126658D+01 -0.510959D+01 -0.314217D+00
      3   0.403085D+00  0.511794D-02 -0.683652D+00  0.107081D+01 -0.367629D+00
                81            82            83            84            85 
      1  -0.507323D+01  0.114439D+01 -0.616448D+00  0.685107D+00 -0.164613D+01
      2   0.675850D+01  0.920524D-01 -0.105961D+00  0.134011D+01 -0.145871D+01
      3  -0.577845D+00 -0.312895D+01 -0.116075D+01 -0.658979D+00  0.525214D+01
                86            87            88            89            90 
      1   0.400509D+01 -0.215414D+01  0.796019D+00 -0.179022D+00 -0.383002D-01
      2   0.159077D+01  0.430402D+00 -0.783812D+00  0.272533D+00  0.467067D+00
      3  -0.535523D+01 -0.514807D+00 -0.162638D+01  0.322051D+00 -0.851044D+00
                91            92            93            94            95 
      1  -0.369361D+01  0.418872D+01  0.229215D+00  0.483016D+01 -0.380726D+01
      2  -0.288200D+01  0.224788D+01 -0.173816D+01  0.934611D+00 -0.345897D+01
      3  -0.875129D+01  0.876369D+01  0.148617D+01  0.112822D+02 -0.130829D+02
                96            97            98            99           100 
      1  -0.212628D+01 -0.196363D-02  0.751224D+00  0.126958D+01  0.188522D+01
      2   0.294200D+01 -0.172468D+01  0.203627D+01 -0.771364D+00  0.131287D+01
      3  -0.400225D+00  0.132200D+01  0.317435D+00 -0.108004D+01 -0.221649D+02
               101           102           103           104           105 
      1  -0.424974D+00  0.259213D+01  0.204774D-01  0.792597D+00 -0.120774D+01
      2  -0.442173D+00  0.611026D+00 -0.963976D-02  0.425785D+00 -0.116013D+01
      3  -0.276751D+01 -0.186523D+01  0.266752D+01 -0.197059D+01 -0.605827D+00
               106           107           108           109           110 
      1   0.881744D-01 -0.272083D-01  0.600168D+00 -0.666098D+00 -0.123194D+01
      2  -0.172753D+01 -0.138524D+01 -0.273720D+00 -0.119967D+00  0.410361D+00
      3  -0.406685D+01 -0.306247D+00  0.103983D+01  0.147747D+01  0.518687D+00
               111           112           113           114           115 
      1  -0.373430D+01 -0.651325D+00 -0.307616D+01 -0.537551D+01 -0.201194D+01
      2   0.907767D+00 -0.481558D+00  0.370877D+00  0.745530D+00 -0.161322D+01
      3   0.211340D+00  0.282687D+01 -0.371371D-01  0.251163D-01  0.281079D+01
               116           117           118           119           120 
      1  -0.378066D+01 -0.702604D+01  0.138439D+00  0.171644D+00 -0.173290D+00
      2   0.598392D+00  0.122761D+01 -0.409895D+01 -0.161510D+00  0.440975D+01
      3   0.618933D+00  0.155278D+01 -0.181813D+01 -0.172186D+01 -0.239836D-01
               121           122           123           124           125 
      1  -0.587967D+00 -0.117566D+01 -0.189364D+01  0.176316D+00  0.374976D+01
      2   0.290373D-02 -0.340425D+01  0.871362D+01  0.351145D+01  0.706407D+01
      3  -0.195884D+00 -0.169654D+01  0.352013D+01  0.726521D+00  0.700898D+01
               126 
      1   0.190532D+01
      2  -0.241602D+02
      3  -0.724523D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.448978D+02  0.494507D+01  0.213227D+01  0.959715D+01  0.140089D+02
      2   0.218686D+02 -0.265008D+01 -0.202316D+01 -0.337059D+01 -0.145148D+02
      3   0.230293D+02 -0.229499D+01 -0.109119D+00 -0.622656D+01  0.505864D+00
      4   0.951555D+00 -0.858533D+01 -0.106302D+01  0.108634D+02 -0.274400D+01
      5  -0.556240D+00 -0.157988D+01 -0.500650D+01  0.171884D+01 -0.178921D+00
      6   0.257679D+01  0.689735D+00  0.188781D+00  0.299059D+00  0.330564D+00
                 6             7             8             9            10 
      1  -0.603396D-01  0.946373D+01  0.165278D+00  0.102152D+02  0.989517D+02
      2  -0.246539D+01 -0.542581D+01 -0.107924D+01  0.187332D+01 -0.485244D+02
      3   0.252573D+01 -0.403793D+01  0.913964D+00 -0.120886D+02 -0.504272D+02
      4  -0.308036D-01  0.477022D+01  0.267135D+01  0.240036D+01 -0.278096D-02
      5   0.109076D+01  0.451294D+01  0.432695D+00 -0.328906D+01  0.569553D+01
      6   0.340563D+01  0.986551D+00  0.160579D+01 -0.972236D+00  0.104346D+01
                11            12            13            14            15 
      1  -0.919503D+01  0.220039D+01 -0.190166D+02  0.119245D+01 -0.337471D+01
      2   0.714744D+01 -0.226955D+01  0.156610D+02  0.161684D+02  0.156519D+01
      3   0.204759D+01  0.691619D-01  0.335560D+01 -0.173608D+02  0.180952D+01
      4   0.273430D+02  0.426087D+01  0.309116D+02  0.381473D+01  0.610058D+01
      5   0.362323D+01  0.157317D+02  0.565177D+00  0.649326D+01 -0.132060D+02
      6   0.710374D+00  0.714796D+00  0.230565D+01  0.290381D+01  0.102005D+02
                16            17            18            19            20 
      1   0.112385D+01 -0.152537D+01  0.404837D+01  0.513441D+00  0.201637D+01
      2  -0.487166D+01 -0.180075D+01 -0.106389D+02  0.210574D+01  0.866664D+00
      3   0.374781D+01  0.332612D+01  0.659055D+01 -0.261918D+01 -0.288304D+01
      4   0.343705D+01  0.951635D+01 -0.119574D+02  0.610606D+00  0.717270D+01
      5   0.246079D+02 -0.120451D+02  0.384202D+02  0.527503D+01 -0.346122D+00
      6   0.189326D-01  0.126213D+02  0.977969D+01  0.607046D+00 -0.186291D+01
                21            22            23            24            25 
      1   0.156548D+01 -0.401148D+01  0.475477D+01 -0.488664D+01 -0.838958D+01
      2  -0.225725D+01  0.275232D+01 -0.402187D+01 -0.271440D+01  0.226860D+01
      3   0.691766D+00  0.125916D+01 -0.732898D+00  0.760105D+01  0.612097D+01
      4  -0.133035D+01 -0.701549D+01 -0.604230D+01  0.778022D+00 -0.503792D+01
      5   0.469154D+01 -0.100695D+00  0.626734D+00 -0.101630D+01  0.286159D+00
      6  -0.143021D+00  0.237929D+01  0.617108D+00 -0.874182D+01 -0.139645D+01
                26            27            28            29            30 
      1  -0.508446D+01  0.298037D+01  0.396412D+01 -0.314714D+01 -0.242972D+01
      2  -0.289441D+01  0.102252D+02 -0.412548D+01  0.478827D+01  0.249817D+01
      3   0.797887D+01 -0.132056D+02  0.161355D+00 -0.164114D+01 -0.684549D-01
      4  -0.370192D+01  0.735854D-01  0.734990D+01 -0.352135D+01 -0.155657D+01
      5   0.124117D+01 -0.101618D+01 -0.138159D+01 -0.171848D+01  0.478375D+01
      6   0.155978D+01  0.390972D+01 -0.813454D+00 -0.390517D+00 -0.539478D+01
                31            32            33            34            35 
      1   0.151361D+01 -0.130788D+02  0.614914D+01  0.183904D+01  0.785001D+01
      2   0.616475D+00  0.219404D+02 -0.511608D+01  0.431786D+00 -0.731112D+01
      3  -0.213008D+01 -0.886162D+01 -0.103306D+01 -0.227083D+01 -0.538893D+00
      4   0.221454D+01  0.445292D+01 -0.304037D+01 -0.852714D+00 -0.236558D+01
      5  -0.158958D+01 -0.164973D+01 -0.823099D+00  0.233314D+01 -0.131759D+01
      6  -0.500524D+01 -0.911134D+01  0.904961D+00 -0.625588D+01 -0.665025D+01
                36            37            38            39            40 
      1   0.395876D+01 -0.500797D+01 -0.845394D+01 -0.120671D+01  0.786673D+01
      2  -0.740960D+01 -0.806746D+00  0.106305D+02 -0.402552D+01 -0.103872D+01
      3   0.345085D+01  0.581471D+01 -0.217657D+01  0.523223D+01 -0.682800D+01
      4  -0.394236D+01  0.428399D+01 -0.174020D+02  0.599929D+01 -0.266935D+02
      5  -0.311277D+01 -0.291418D+01  0.757637D+01 -0.936053D+01  0.138303D+02
      6  -0.115037D+02  0.862421D+00 -0.364244D-01  0.318115D+01 -0.631738D+00
                41            42            43            44            45 
      1  -0.906256D+00  0.434394D+00  0.127407D+01  0.653904D+01 -0.324686D+01
      2  -0.124657D+02 -0.619227D+01 -0.246942D+01  0.832909D+00 -0.144132D+01
      3   0.133720D+02  0.575788D+01  0.119535D+01 -0.737195D+01  0.468818D+01
      4   0.263429D+02 -0.355638D+01  0.149613D+02  0.246564D+01  0.220543D+01
      5  -0.502822D+01  0.754574D+01 -0.262816D+01  0.153939D+01  0.588492D+01
      6   0.485625D+01 -0.844609D+01  0.135076D+01  0.297186D+01  0.527742D+01
                46            47            48            49            50 
      1   0.249081D+02 -0.101566D+02  0.356460D+01 -0.129819D+02 -0.105466D+02
      2  -0.831451D+01 -0.180929D+01 -0.240895D+01 -0.116780D+01  0.330090D+02
      3  -0.165936D+02  0.119659D+02 -0.115565D+01  0.141497D+02 -0.224624D+02
      4  -0.267411D+02  0.273605D+02 -0.616295D+01  0.337503D+02 -0.535235D+02
      5   0.101180D+02 -0.702865D+01  0.129340D+02 -0.722525D+01  0.106727D+02
      6  -0.257662D+01  0.221208D+01 -0.566894D+01  0.377467D+01 -0.594670D+01
                51            52            53            54            55 
      1   0.262707D+01  0.418072D+01  0.828688D+00 -0.113025D+01  0.401291D+02
      2  -0.859760D+00 -0.205620D+01 -0.108157D+01 -0.103348D+01 -0.241467D+02
      3  -0.176731D+01 -0.212451D+01  0.252881D+00  0.216374D+01 -0.159824D+02
      4   0.822462D+01 -0.678532D+01  0.572344D+01 -0.142350D+02  0.173156D+02
      5  -0.147677D+02  0.150436D+02 -0.143537D+02  0.109675D+02 -0.138629D+02
      6   0.138565D+02 -0.659318D+01  0.120174D+02 -0.622828D+01 -0.254466D+01
                56            57            58            59            60 
      1   0.533781D+01 -0.712315D+01 -0.626949D+01  0.106571D+02  0.322624D+01
      2  -0.641460D+00  0.915178D+01  0.694824D+01 -0.261422D+01 -0.546118D+00
      3  -0.469635D+01 -0.202863D+01 -0.678744D+00 -0.804292D+01 -0.268012D+01
      4   0.194864D+02 -0.521402D+01  0.198721D+02  0.669901D+01 -0.285334D+01
      5  -0.429376D+01  0.166048D+02 -0.118385D+01 -0.432566D+01  0.120519D+01
      6  -0.160258D+01  0.390870D+01 -0.827195D+00 -0.207196D+01  0.719987D+01
                61            62            63            64            65 
      1  -0.282539D+01 -0.197289D+01  0.192645D+01 -0.129740D+00 -0.419258D-01
      2   0.425196D+01  0.155393D+01 -0.113983D+02 -0.338556D+01 -0.831246D+00
      3  -0.142657D+01  0.418962D+00  0.947186D+01  0.351530D+01  0.873172D+00
      4  -0.725578D+01 -0.568917D+01  0.684563D+01  0.328609D+00  0.834524D+00
      5   0.160899D+02  0.610930D+01 -0.181574D+02 -0.106014D+01 -0.126178D+01
      6   0.217800D+01  0.547574D+01 -0.377189D+01 -0.144083D+01 -0.503840D+00
                66            67            68            69            70 
      1   0.871353D+00  0.230885D-01 -0.476419D+01  0.420357D+01  0.189645D+01
      2   0.981115D+00 -0.100178D+01  0.136210D+00  0.194803D+01  0.414030D+00
      3  -0.185247D+01  0.978688D+00  0.462798D+01 -0.615160D+01 -0.231048D+01
      4  -0.736614D+00  0.280727D+01  0.592734D+00  0.189863D-01 -0.743034D+00
      5   0.470020D+01 -0.142091D+01 -0.485633D-02  0.136143D+00  0.438029D+01
      6   0.197979D+00 -0.900513D+00 -0.443879D+01  0.787481D+01  0.901639D+00
                71            72            73            74            75 
      1   0.323779D+01 -0.171730D+02  0.324661D+01 -0.547914D+00  0.212673D+01
      2   0.415782D+01 -0.133677D+02 -0.429723D+01  0.915180D-01  0.787777D+00
      3  -0.739561D+01  0.305407D+02  0.105061D+01  0.456396D+00 -0.291450D+01
      4   0.919470D+00 -0.332480D+00 -0.181889D+00  0.143469D+01  0.681306D+00
      5  -0.462374D+00  0.156697D+01 -0.116245D+01  0.527075D-02  0.517872D+01
      6   0.578803D+01 -0.654492D+01 -0.263359D+00 -0.553364D+00 -0.346377D+00
                76            77            78            79            80 
      1  -0.333925D+01 -0.438593D+01  0.247100D+01  0.586009D+01 -0.133063D+00
      2   0.141087D+01  0.191412D+01  0.153802D+01 -0.648334D+00  0.126875D+01
      3   0.192838D+01  0.247181D+01 -0.400902D+01 -0.521176D+01 -0.113568D+01
      4  -0.425608D+00 -0.457012D+00  0.121416D+01  0.160348D+01  0.102622D+01
      5   0.990631D-01  0.916446D+00 -0.152883D+01  0.248027D+01 -0.563873D-01
      6  -0.544108D+00 -0.655876D+00  0.405254D+01 -0.878235D+00  0.395212D+01
                81            82            83            84            85 
      1  -0.198205D+02  0.168327D+01  0.243404D+01  0.646717D-01  0.965725D+01
      2  -0.883738D+01  0.165103D+01 -0.288242D+01  0.268033D+00 -0.854107D+01
      3   0.286579D+02 -0.333430D+01  0.448378D+00 -0.332705D+00 -0.111617D+01
      4  -0.151186D+01 -0.110299D+01  0.585047D+01  0.572579D+00  0.251921D+01
      5   0.718874D+01 -0.357337D+00  0.111199D+01  0.208621D+01  0.590156D+00
      6   0.421255D+01  0.201810D-01 -0.684788D+00 -0.496939D+00 -0.115103D+01
                86            87            88            89            90 
      1  -0.215333D+02 -0.282648D+01 -0.207598D+01  0.390586D+00 -0.448938D+01
      2   0.291055D+02  0.211989D+01  0.183929D+01 -0.954721D+00  0.227124D+01
      3  -0.757221D+01  0.706594D+00  0.236684D+00  0.564135D+00  0.221813D+01
      4   0.506608D+01  0.272608D+00  0.163331D+00 -0.635907D+00  0.118780D+00
      5  -0.129428D-01  0.399387D+00  0.800095D+00  0.506653D+00  0.258524D+00
      6   0.494175D+01  0.440766D+01 -0.158965D+01  0.472724D+01  0.781431D+00
                91            92            93            94            95 
      1  -0.128084D+02  0.543799D+01  0.191842D+01  0.135050D+02 -0.866985D+01
      2   0.100292D+02 -0.205604D+01 -0.334793D+01 -0.768574D+01  0.947931D+01
      3   0.277923D+01 -0.338195D+01  0.142951D+01 -0.581929D+01 -0.809455D+00
      4   0.190182D+01 -0.278100D+01  0.122106D+01  0.382462D+01  0.144136D+02
      5   0.377405D+01  0.349263D-01 -0.405778D+01 -0.462690D+01 -0.283457D+01
      6   0.186347D+01 -0.374145D+00  0.594229D+00 -0.281402D+01 -0.453974D+01
                96            97            98            99           100 
      1  -0.689941D+00  0.163375D+01  0.261141D+01 -0.310321D+01  0.538480D+01
      2   0.793271D+00 -0.121523D+01 -0.212778D+01  0.108252D+01  0.809023D+00
      3  -0.103330D+00 -0.418514D+00 -0.483630D+00  0.202070D+01 -0.619383D+01
      4  -0.490226D+01 -0.285163D+00 -0.230547D+01  0.230362D+01 -0.119621D+02
      5   0.602447D+01  0.172651D+01  0.239170D+01 -0.220846D+01 -0.193507D+01
      6   0.370080D+01  0.351403D+00  0.379209D+01 -0.401044D+01 -0.645826D+00
               101           102           103           104           105 
      1   0.966009D+01  0.219178D+01  0.315653D+01 -0.220833D+01 -0.316859D+00
      2  -0.134590D+02 -0.713147D+00 -0.596053D+01  0.610419D+01 -0.132105D+00
      3   0.379892D+01 -0.147863D+01  0.280400D+01 -0.389586D+01  0.448964D+00
      4   0.861653D+01 -0.974007D+00  0.817924D+01 -0.736161D+01 -0.368452D+00
      5   0.383221D+00 -0.435472D+00  0.844350D+00 -0.748517D+00 -0.172769D+01
      6  -0.206792D+01 -0.417194D+01 -0.137139D+01  0.991510D+00  0.265222D+01
               106           107           108           109           110 
      1  -0.128910D+00  0.647347D+00 -0.173529D+01 -0.139579D+01 -0.274854D+01
      2  -0.109538D+00 -0.101348D+01  0.716050D+00  0.159198D+01  0.285788D+01
      3   0.238447D+00  0.366137D+00  0.101924D+01 -0.196195D+00 -0.109335D+00
      4  -0.203185D+01 -0.488629D+00 -0.150284D+01  0.306338D+01  0.519894D+01
      5   0.144430D+01 -0.147810D+01 -0.705005D+00  0.222230D+01  0.292442D+01
      6   0.663519D-01  0.338965D+01 -0.420410D+00  0.366906D+01  0.461394D+01
               111           112           113           114           115 
      1  -0.203591D+01 -0.218973D+01 -0.127446D+02 -0.805204D+01 -0.328543D+01
      2   0.822320D+00  0.256205D+01  0.144719D+02  0.776598D+01  0.162172D+01
      3   0.121359D+01 -0.372318D+00 -0.172736D+01  0.286060D+00  0.166371D+01
      4   0.403066D+01  0.459031D+01  0.341896D+01  0.240937D+01  0.416982D+01
      5   0.408222D+01  0.132584D+01  0.204973D+01  0.150627D+01  0.393582D+01
      6   0.685120D+01  0.300868D+01  0.145054D+02  0.141870D+02  0.594970D+01
               116           117           118           119           120 
      1  -0.124584D+02 -0.129170D+02  0.652200D+01  0.335523D+01 -0.721871D+01
      2   0.101458D+02  0.600042D+01 -0.498658D+01 -0.150048D+01  0.422555D+01
      3   0.231265D+01  0.691659D+01 -0.153542D+01 -0.185476D+01  0.299316D+01
      4   0.419849D+01  0.465429D+01  0.335700D+01  0.422193D+01 -0.210561D+01
      5   0.289344D+01  0.411015D+01 -0.638883D+01 -0.180815D+01  0.119629D+02
      6   0.180109D+02  0.185720D+02 -0.235768D+01 -0.149634D+00  0.585173D+00
               121           122           123           124           125 
      1   0.304128D+01 -0.192884D+01  0.268052D+01 -0.887717D+01  0.489005D+00
      2  -0.228920D+01  0.159430D+01 -0.874096D+00  0.765805D+01  0.188880D+01
      3  -0.752079D+00  0.334540D+00 -0.180643D+01  0.121912D+01 -0.237781D+01
      4   0.539945D+01  0.449914D+01 -0.680061D+01 -0.611340D+01 -0.113343D+02
      5  -0.282657D+01 -0.597544D+01  0.151617D+02  0.157848D+02  0.137705D+02
      6  -0.105598D+01 -0.475943D+01  0.864119D+01  0.408167D+01  0.596835D+01
               126 
      1  -0.211092D+01
      2  -0.106392D+02
      3   0.127501D+02
      4   0.148802D+02
      5  -0.424420D+02
      6  -0.114583D+02

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.162772D+01      0.413726D+01      0.138004D+02
   x         -0.115728D+01     -0.294151D+01     -0.981183D+01
   y          0.102436D+01      0.260366D+01      0.868487D+01
   z          0.510759D+00      0.129822D+01      0.433040D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.694050D+02      0.102848D+02      0.114433D+02
   aniso      0.243030D+02      0.360134D+01      0.400703D+01
   xx         0.839122D+02      0.124345D+02      0.138353D+02
   yx        -0.122661D+01     -0.181765D+00     -0.202241D+00
   yy         0.670541D+02      0.993639D+01      0.110557D+02
   zx        -0.245924D+01     -0.364421D+00     -0.405473D+00
   zy        -0.272874D+01     -0.404357D+00     -0.449908D+00
   zz         0.572487D+02      0.848339D+01      0.943904D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.766411D+02      0.113570D+02      0.126364D+02
   aniso      0.241978D+02      0.358574D+01      0.398968D+01
   xx         0.907975D+02      0.134548D+02      0.149705D+02
   yx        -0.828389D+00     -0.122755D+00     -0.136583D+00
   yy         0.752300D+02      0.111479D+02      0.124038D+02
   zx        -0.253388D+01     -0.375482D+00     -0.417780D+00
   zy        -0.237739D+01     -0.352293D+00     -0.391979D+00
   zz         0.638958D+02      0.946838D+01      0.105350D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.82992681         -0.76321035          0.06740847
    16         -3.19830674         -1.68851327          3.09337043
     6          1.01385873         -0.22063970          0.15831466
     7          1.57252553          1.81703023          1.93569086
     6          1.81414202          0.55229128         -2.52782806
     8          2.02784664         -0.94053087         -4.22122406
     8          2.15749463          3.04063192         -2.81271482
     1          2.00495558         -1.98395808          0.58473396
     1         -2.85410976          0.94613451         -0.46535396
     1         -2.20712236         -2.19930519         -1.35140168
     1          1.90825187          3.77108735         -1.12054047
     1          0.38983530          1.72216218          3.44292101
     1          3.36312192          1.69268140          2.60003611
     1         -1.91088265         -3.86324867          3.34998210

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.162772D+01      0.413726D+01      0.138004D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.162772D+01      0.413726D+01      0.138004D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.694050D+02      0.102848D+02      0.114433D+02
   aniso      0.243030D+02      0.360134D+01      0.400703D+01
   xx         0.644917D+02      0.955669D+01      0.106332D+02
   yx         0.683641D+01      0.101305D+01      0.112717D+01
   yy         0.679957D+02      0.100759D+02      0.112110D+02
   zx        -0.104838D+02     -0.155354D+01     -0.172854D+01
   zy        -0.267999D+01     -0.397134D+00     -0.441871D+00
   zz         0.757276D+02      0.112217D+02      0.124858D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.766411D+02      0.113570D+02      0.126364D+02
   aniso      0.241978D+02      0.358574D+01      0.398968D+01
   xx         0.716780D+02      0.106216D+02      0.118181D+02
   yx         0.757741D+01      0.112286D+01      0.124935D+01
   yy         0.753290D+02      0.111626D+02      0.124201D+02
   zx        -0.998447D+01     -0.147955D+01     -0.164622D+01
   zy        -0.228149D+01     -0.338082D+00     -0.376167D+00
   zz         0.829163D+02      0.122869D+02      0.136710D+02

 ----------------------------------------------------------------------

 Test job not archived.
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 I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS
 ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING.

                                    -- COLIN FLETCHER
 Job cpu time:       0 days  1 hours 23 minutes 40.4 seconds.
 Elapsed time:       0 days  0 hours 10 minutes 29.9 seconds.
 File lengths (MBytes):  RWF=    218 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Mon Aug 16 21:28:12 2021.
